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

C52H63N11O7S — CID 146224815

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

N-[(1S)-2-[2-[4-[3-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 146224815) has the molecular formula C52H63N11O7S and a molecular weight of 986.21 g/mol. Its IUPAC name is N-[(1S)-2-[2-[4-[3-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[2-[4-[3-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 146224815
• Molecular Formula: C52H63N11O7S
• Molecular Weight: 986.21 g/mol
• Exact Mass: 985.46
• IUPAC Name: N-[(1S)-2-[2-[4-[3-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)N[C@H](C(=O)N1CCCC1c1nc(C(=O)c2cccc(OCC(=O)N3CCN(c4ccc(Nc5ncc6c(C)c(C(C)=O)c(=O)n(C7CCCC7)c6n5)nc4)CC3)c2)cs1)C1CCCCC1
• InChI: InChI=1S/C52H63N11O7S/c1-31-39-28-55-52(59-47(39)63(36-15-8-9-16-36)50(68)44(31)33(3)64)57-42-20-19-37(27-54-42)60-22-24-61(25-23-60)43(65)29-70-38-17-10-14-35(26-38)46(66)40-30-71-49(56-40)41-18-11-21-62(41)51(69)45(34-12-6-5-7-13-34)58-48(67)32(2)53-4/h10,14,17,19-20,26-28,30,32,34,36,41,45,53H,5-9,11-13,15-16,18,21-25,29H2,1-4H3,(H,58,67)(H,54,55,57,59)/t32?,41?,45-/m0/s1
• InChIKey: BVLPMDTWRMZGQS-UDEIBDSNSA-N
• XLogP: 6.31
• TPSA: 213.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.21
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[2-[4-[3-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of N-[(1S)-2-[2-[4-[3-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 146224815) is N-[(1S)-2-[2-[4-[3-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[(1S)-2-[2-[4-[3-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for N-[(1S)-2-[2-[4-[3-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CNC(C)C(=O)N[C@H](C(=O)N1CCCC1c1nc(C(=O)c2cccc(OCC(=O)N3CCN(c4ccc(Nc5ncc6c(C)c(C(C)=O)c(=O)n(C7CCCC7)c6n5)nc4)CC3)c2)cs1)C1CCCCC1.

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

The InChIKey is BVLPMDTWRMZGQS-UDEIBDSNSA-N. The full InChI is InChI=1S/C52H63N11O7S/c1-31-39-28-55-52(59-47(39)63(36-15-8-9-16-36)50(68)44(31)33(3)64)57-42-20-19-37(27-54-42)60-22-24-61(25-23-60)43(65)29-70-38-17-10-14-35(26-38)46(66)40-30-71-49(56-40)41-18-11-21-62(41)51(69)45(34-12-6-5-7-13-34)58-48(67)32(2)53-4/h10,14,17,19-20,26-28,30,32,34,36,41,45,53H,5-9,11-13,15-16,18,21-25,29H2,1-4H3,(H,58,67)(H,54,55,57,59)/t32?,41?,45-/m0/s1.

What are the key properties of N-[(1S)-2-[2-[4-[3-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

N-[(1S)-2-[2-[4-[3-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 986.21 g/mol, XLogP of 6.31, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[2-[4-[3-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-oxoethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 146224815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).