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

C53H65N11O7S — CID 134605806

IUPAC(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]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(OCCC(=O)N3CCN(c4ccc(Nc5ncc6c(C)c(C(C)=O)c(=O)n(C7CCCC7)c6n5)nc4)CC3)c2)cs1)C1CCCCC1
InChIInChI=1S/C53H65N11O7S/c1-32-40-30-56-53(60-48(40)64(37-15-8-9-16-37)51(69)45(32)34(3)65)58-43-20-19-38(29-55-43)61-23-25-62(26-24-61)44(66)21-27-71-39-17-10-14-36(28-39)47(67)41-31-72-50(57-41)42-18-11-22-63(42)52(70)46(35-12-6-5-7-13-35)59-49(68)33(2)54-4/h10,14,17,19-20,28-31,33,35,37,42,46,54H,5-9,11-13,15-16,18,21-27H2,1-4H3,(H,59,68)(H,55,56,58,60)/t33-,42-,46-/m0/s1
InChIKeyYWAIKGLXIPXWOU-SKOFKVMBSA-N
MW1000.24 g/mol
LogP6.70
Rot. Bonds17

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

(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 134605806) has the molecular formula C53H65N11O7S and a molecular weight of 1000.24 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]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-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID134605806
Molecular FormulaC53H65N11O7S
Molecular Weight1000.24 g/mol
Exact Mass999.48
IUPAC Name(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]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(OCCC(=O)N3CCN(c4ccc(Nc5ncc6c(C)c(C(C)=O)c(=O)n(C7CCCC7)c6n5)nc4)CC3)c2)cs1)C1CCCCC1
InChIInChI=1S/C53H65N11O7S/c1-32-40-30-56-53(60-48(40)64(37-15-8-9-16-37)51(69)45(32)34(3)65)58-43-20-19-38(29-55-43)61-23-25-62(26-24-61)44(66)21-27-71-39-17-10-14-36(28-39)47(67)41-31-72-50(57-41)42-18-11-22-63(42)52(70)46(35-12-6-5-7-13-35)59-49(68)33(2)54-4/h10,14,17,19-20,28-31,33,35,37,42,46,54H,5-9,11-13,15-16,18,21-27H2,1-4H3,(H,59,68)(H,55,56,58,60)/t33-,42-,46-/m0/s1
InChIKeyYWAIKGLXIPXWOU-SKOFKVMBSA-N
XLogP6.70
TPSA213.95 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.24
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]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-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 134605806) is (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]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-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]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-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]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(OCCC(=O)N3CCN(c4ccc(Nc5ncc6c(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-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is YWAIKGLXIPXWOU-SKOFKVMBSA-N. The full InChI is InChI=1S/C53H65N11O7S/c1-32-40-30-56-53(60-48(40)64(37-15-8-9-16-37)51(69)45(32)34(3)65)58-43-20-19-38(29-55-43)61-23-25-62(26-24-61)44(66)21-27-71-39-17-10-14-36(28-39)47(67)41-31-72-50(57-41)42-18-11-22-63(42)52(70)46(35-12-6-5-7-13-35)59-49(68)33(2)54-4/h10,14,17,19-20,28-31,33,35,37,42,46,54H,5-9,11-13,15-16,18,21-27H2,1-4H3,(H,59,68)(H,55,56,58,60)/t33-,42-,46-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[(2S)-2-[4-[3-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 1000.24 g/mol, XLogP of 6.70, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 134605806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).