(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C58H74N10O9S — CID 157340690

IUPAC(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCC(=O)N3CCN(c4ccc(Cc5ncc6c(C)c(C(C)=O)c(=O)n(C7CCCC7)c6n5)nc4)CC3)c2)cs1)C1CCCCC1
InChIInChI=1S/C58H74N10O9S/c1-37-46-35-61-49(63-54(46)68(43-15-8-9-16-43)57(73)51(37)39(3)69)33-42-19-20-44(34-60-42)65-23-25-66(26-24-65)50(70)21-27-75-28-29-76-30-31-77-45-17-10-14-41(32-45)53(71)47-36-78-56(62-47)48-18-11-22-67(48)58(74)52(40-12-6-5-7-13-40)64-55(72)38(2)59-4/h10,14,17,19-20,32,34-36,38,40,43,48,52,59H,5-9,11-13,15-16,18,21-31,33H2,1-4H3,(H,64,72)/t38-,48-,52-/m0/s1
InChIKeyBGIYAABISICUCQ-ABXLQNSBSA-N
MW1087.36 g/mol
LogP6.58
Rot. Bonds23

About (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 157340690) has the molecular formula C58H74N10O9S and a molecular weight of 1087.36 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID157340690
Molecular FormulaC58H74N10O9S
Molecular Weight1087.36 g/mol
Exact Mass1086.54
IUPAC Name(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCC(=O)N3CCN(c4ccc(Cc5ncc6c(C)c(C(C)=O)c(=O)n(C7CCCC7)c6n5)nc4)CC3)c2)cs1)C1CCCCC1
InChIInChI=1S/C58H74N10O9S/c1-37-46-35-61-49(63-54(46)68(43-15-8-9-16-43)57(73)51(37)39(3)69)33-42-19-20-44(34-60-42)65-23-25-66(26-24-65)50(70)21-27-75-28-29-76-30-31-77-45-17-10-14-41(32-45)53(71)47-36-78-56(62-47)48-18-11-22-67(48)58(74)52(40-12-6-5-7-13-40)64-55(72)38(2)59-4/h10,14,17,19-20,32,34-36,38,40,43,48,52,59H,5-9,11-13,15-16,18,21-31,33H2,1-4H3,(H,64,72)/t38-,48-,52-/m0/s1
InChIKeyBGIYAABISICUCQ-ABXLQNSBSA-N
XLogP6.58
TPSA220.38 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.36
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Related Compounds

N-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 134419123
(2S,4R)-N-[[2-[2-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 168275416
(2R,4S)-N-[[2-[2-[2-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 168277853
Sniper(abl)-039
CID 138377572
Sniper(tacc3)-11
CID 163322326
N-[[2-[2-[2-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methoxy]ethoxy]ethoxy]-4-[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 164627549
N-[2-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[[[4-(2-methylpropylamino)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]benzamide
CID 168278011
N-[2-[2-[2-[2-[2-[3-[2-[(2S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[[[4-(2-methylpropylamino)pyrimidin-2-yl]amino]methyl]-1,3-thiazol-2-yl]benzamide
CID 168288132
N-[4-[4-[4-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]acetyl]piperazine-1-carbonyl]piperidin-1-yl]phenyl]-2-phenoxypyrimidine-5-carboxamide
CID 162674570
(2S,4R)-N-[[2-[2-[2-[2-[4-[6-[[(6E)-8-cyclopentyl-6-(1-hydroxyethylidene)-5-methyl-7-oxo-5H-pyrido[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 171353624
(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
CID 134418893
(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]pyrazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
CID 134418894

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 157340690) is (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCC(=O)N3CCN(c4ccc(Cc5ncc6c(C)c(C(C)=O)c(=O)n(C7CCCC7)c6n5)nc4)CC3)c2)cs1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is BGIYAABISICUCQ-ABXLQNSBSA-N. The full InChI is InChI=1S/C58H74N10O9S/c1-37-46-35-61-49(63-54(46)68(43-15-8-9-16-43)57(73)51(37)39(3)69)33-42-19-20-44(34-60-42)65-23-25-66(26-24-65)50(70)21-27-75-28-29-76-30-31-77-45-17-10-14-41(32-45)53(71)47-36-78-56(62-47)48-18-11-22-67(48)58(74)52(40-12-6-5-7-13-40)64-55(72)38(2)59-4/h10,14,17,19-20,32,34-36,38,40,43,48,52,59H,5-9,11-13,15-16,18,21-31,33H2,1-4H3,(H,64,72)/t38-,48-,52-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 1087.36 g/mol, XLogP of 6.58, 23 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 157340690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).