RMC-4998 1mg

CAT: 0628-A24187-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0628-A24187-1Size:1 mg

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CAS Number

2642037-07-6

Chemical Information

(2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide

CAS Number	2642037-07-6
PubChem CID	156335332
IUPAC Name	(2S)-2-[(5S)-7-[4-(dimethylamino)-4-methylpent-2-ynoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl]-N-[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]-3-methylbutanamide
Molecular Formula	C57H74N8O7
Molecular Weight	983.2
XLogP	6.7
Topological Polar Surface Area	159
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	10
Heavy Atom Count	72
Formal Charge	0
Complexity	2050

SMILES

CCN1C2=C3C=C(C=C2)C4=CC=CC(=C4)C[C@@H](C(=O)N5CCC[C@H](N5)C(=O)OCC(CC3=C1C6=C(N=CC=C6)[C@H](C)OC)(C)C)NC(=O)[C@H](C(C)C)N7CC[C@@]8(C7=O)CCN(C8)C(=O)C#CC(C)(C)N(C)C

InChI

InChI=1S/C57H74N8O7/c1-12-63-46-21-20-40-32-42(46)43(50(63)41-18-14-26-58-48(41)37(4)71-11)33-55(5,6)35-72-53(69)44-19-15-27-65(60-44)52(68)45(31-38-16-13-17-39(40)30-38)59-51(67)49(36(2)3)64-29-25-57(54(64)70)24-28-62(34-57)47(66)22-23-56(7,8)61(9)10/h13-14,16-18,20-21,26,30,32,36-37,44-45,49,60H,12,15,19,24-25,27-29,31,33-35H2,1-11H3,(H,59,67)/t37-,44-,45-,49-,57-/m0/s1

InChIKey

VYZILERTWJIGRC-DOESOIHZSA-N

Chemical Structure

2D Structure

CAS: 2642037-07-6

CID: 156335332

Formula: C57H74N8O7

MW: 983.2

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	983.2
XLogP3	6.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	10
Exact Mass	982.56804673
Monoisotopic Mass	982.56804673
Topological Polar Surface Area	159 Å²
Heavy Atom Count	72
Formal Charge	0
Complexity	2050
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
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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