C004019

CAT: 0127-BUP07379-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP07379-02Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2417159-57-8

Purity

=98%

Smiles

N(CC(NCCOCCOCCOCC(N[C@H](C(=O)N1[C@@H](C(NCC2=CC=C(C=C2)C3=C(C)N=CS3)=O)C[C@H](O)C1)C(C)(C)C)=O)=O)(C)C4=NC(=NC(NCCC5=CC=CS5)=N4)N6CCN(C(C)=O)CCC6

Chemical Information

(2R,4S)-1-[(2S)-2-[[2-[2-[2-[2-[[2-[[4-(4-acetyl-1,4-diazepan-1-yl)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

CAS Number	2417159-57-8
PubChem CID	164889480
IUPAC Name	(2R,4S)-1-[(2S)-2-[[2-[2-[2-[2-[[2-[[4-(4-acetyl-1,4-diazepan-1-yl)-6-(2-thiophen-2-ylethylamino)-1,3,5-triazin-2-yl]-methylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular Formula	C49H70N12O9S2
Molecular Weight	1035.3
XLogP	3.5
Topological Polar Surface Area	302
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	26
Heavy Atom Count	72
Formal Charge	0
Complexity	1720

SMILES

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@H]3C[C@@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCOCCNC(=O)CN(C)C4=NC(=NC(=N4)N5CCCN(CC5)C(=O)C)NCCC6=CC=CS6)O

InChI

InChI=1S/C49H70N12O9S2/c1-33-42(72-32-53-33)36-12-10-35(11-13-36)28-52-44(66)39-27-37(63)29-61(39)45(67)43(49(3,4)5)54-41(65)31-70-25-24-69-23-22-68-21-16-50-40(64)30-58(6)47-55-46(51-15-14-38-9-7-26-71-38)56-48(57-47)60-18-8-17-59(19-20-60)34(2)62/h7,9-13,26,32,37,39,43,63H,8,14-25,27-31H2,1-6H3,(H,50,64)(H,52,66)(H,54,65)(H,51,55,56,57)/t37-,39+,43+/m0/s1

InChIKey

IXTMPMLKABNFTQ-LLIFGLRNSA-N

Chemical Structure

2D Structure

CAS: 2417159-57-8

CID: 164889480

Formula: C49H70N12O9S2

MW: 1035.3

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1035.3
XLogP3	3.5
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	26
Exact Mass	1034.48301420
Monoisotopic Mass	1034.48301420
Topological Polar Surface Area	302 Å²
Heavy Atom Count	72
Formal Charge	0
Complexity	1720
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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GTR19211807-01	C004019

C004019

Chemical Information

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