N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide

C41H58N6O6 — CID 155532003

About N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide

N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide (PubChem CID 155532003) has the molecular formula C41H58N6O6 and a molecular weight of 730.95 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide
• PubChem CID: 155532003
• Molecular Formula: C41H58N6O6
• Molecular Weight: 730.95 g/mol
• Exact Mass: 730.44
• IUPAC Name: N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide
• SMILES: COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCN(C)CC2)[C@H]1Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C41H58N6O6/c1-26(2)21-33(45-41(52)34(22-28-11-7-6-8-12-28)44-39(50)29-17-19-46(4)20-18-29)40(51)43-27(3)15-16-37(48)47-35(36(53-5)24-38(47)49)23-30-25-42-32-14-10-9-13-31(30)32/h9-10,13-16,24-29,33-35,42H,6-8,11-12,17-23H2,1-5H3,(H,43,51)(H,44,50)(H,45,52)/b16-15+/t27-,33-,34-,35-/m0/s1
• InChIKey: ZJLUYWUYIFDQKX-YGVSIWEKSA-N
• XLogP: 4.37
• TPSA: 152.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.95
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide?

The IUPAC name of N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide (CID 155532003) is N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide.

What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide?

The canonical SMILES for N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide is COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCN(C)CC2)[C@H]1Cc1c[nH]c2ccccc12.

What is the InChIKey of N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide?

The InChIKey is ZJLUYWUYIFDQKX-YGVSIWEKSA-N. The full InChI is InChI=1S/C41H58N6O6/c1-26(2)21-33(45-41(52)34(22-28-11-7-6-8-12-28)44-39(50)29-17-19-46(4)20-18-29)40(51)43-27(3)15-16-37(48)47-35(36(53-5)24-38(47)49)23-30-25-42-32-14-10-9-13-31(30)32/h9-10,13-16,24-29,33-35,42H,6-8,11-12,17-23H2,1-5H3,(H,43,51)(H,44,50)(H,45,52)/b16-15+/t27-,33-,34-,35-/m0/s1.

What are the key properties of N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide?

N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide has a molecular weight of 730.95 g/mol, XLogP of 4.37, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-cyclohexyl-1-[[(2S)-1-[[(E,2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 155532003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).