VH 032 amide-alkylC8-acid

CAT: 0926-XLD81977-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-XLD81977-01Size:100 mg

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CAS Number

2172819-77-9

Smiles

CC1=C (SC=N1) C2=CC=C (C=C2) CNC (=O) C3CC (CN3C (=O) C (C (C) (C) C) NC (=O) CCCCCCCCC (=O) O) O

Molecular Formula

C32H46N4O6S

Molecular Weight

614.8 g/mol

Controlled

Chemical Information

VH 032 amide-alkylC8-acid

CAS Number	2172819-77-9
PubChem CID	134184065
IUPAC Name	10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid
Molecular Formula	C32H46N4O6S
Molecular Weight	614.8
XLogP	4.6
Topological Polar Surface Area	177
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	16
Heavy Atom Count	43
Formal Charge	0
Complexity	935

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)CCCCCCCCC(=O)O)O

InChI

InChI=1S/C32H46N4O6S/c1-21-28(43-20-34-21)23-15-13-22(14-16-23)18-33-30(41)25-17-24(37)19-36(25)31(42)29(32(2,3)4)35-26(38)11-9-7-5-6-8-10-12-27(39)40/h13-16,20,24-25,29,37H,5-12,17-19H2,1-4H3,(H,33,41)(H,35,38)(H,39,40)/t24-,25+,29-/m1/s1

InChIKey

ZAPXLIGWCAZCNY-BEYSDYMESA-N

Chemical Structure

2D Structure

CAS: 2172819-77-9

CID: 134184065

Formula: C32H46N4O6S

MW: 614.8

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	614.8
XLogP3	4.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	16
Exact Mass	614.31380637
Monoisotopic Mass	614.31380637
Topological Polar Surface Area	177 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	935
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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VH 032 amide-alkylC8-acid

Chemical Information

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