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

C56H71N11O7S — CID 146224903

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

N-[(1S)-2-[2-[4-[3-[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 146224903) has the molecular formula C56H71N11O7S and a molecular weight of 1042.32 g/mol. Its IUPAC name is N-[(1S)-2-[2-[4-[3-[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexoxy]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-[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 146224903
• Molecular Formula: C56H71N11O7S
• Molecular Weight: 1042.32 g/mol
• Exact Mass: 1041.53
• IUPAC Name: N-[(1S)-2-[2-[4-[3-[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexoxy]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(OCCCCCC(=O)N3CCN(c4ccc(Nc5ncc6c(C)c(C(C)=O)c(=O)n(C7CCCC7)c6n5)nc4)CC3)c2)cs1)C1CCCCC1
• InChI: InChI=1S/C56H71N11O7S/c1-35-43-33-59-56(63-51(43)67(40-18-10-11-19-40)54(72)48(35)37(3)68)61-46-24-23-41(32-58-46)64-26-28-65(29-27-64)47(69)22-9-6-12-30-74-42-20-13-17-39(31-42)50(70)44-34-75-53(60-44)45-21-14-25-66(45)55(73)49(38-15-7-5-8-16-38)62-52(71)36(2)57-4/h13,17,20,23-24,31-34,36,38,40,45,49,57H,5-12,14-16,18-19,21-22,25-30H2,1-4H3,(H,62,71)(H,58,59,61,63)/t36?,45?,49-/m0/s1
• InChIKey: XFZYOCUEKLZYCP-QQPCCKKYSA-N
• XLogP: 7.87
• TPSA: 213.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.32
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[2-[4-[3-[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexoxy]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-[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 146224903) is N-[(1S)-2-[2-[4-[3-[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexoxy]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-[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexoxy]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-[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexoxy]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(OCCCCCC(=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-[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is XFZYOCUEKLZYCP-QQPCCKKYSA-N. The full InChI is InChI=1S/C56H71N11O7S/c1-35-43-33-59-56(63-51(43)67(40-18-10-11-19-40)54(72)48(35)37(3)68)61-46-24-23-41(32-58-46)64-26-28-65(29-27-64)47(69)22-9-6-12-30-74-42-20-13-17-39(31-42)50(70)44-34-75-53(60-44)45-21-14-25-66(45)55(73)49(38-15-7-5-8-16-38)62-52(71)36(2)57-4/h13,17,20,23-24,31-34,36,38,40,45,49,57H,5-12,14-16,18-19,21-22,25-30H2,1-4H3,(H,62,71)(H,58,59,61,63)/t36?,45?,49-/m0/s1.

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

N-[(1S)-2-[2-[4-[3-[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 1042.32 g/mol, XLogP of 7.87, 20 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-[6-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]-6-oxohexoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 146224903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).