(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]-4-methylpentanamide

C41H54N6O6 — CID 176732298

About (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]-4-methylpentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]-4-methylpentanamide (PubChem CID 176732298) has the molecular formula C41H54N6O6 and a molecular weight of 726.92 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]-4-methylpentanamide
• PubChem CID: 176732298
• Molecular Formula: C41H54N6O6
• Molecular Weight: 726.92 g/mol
• Exact Mass: 726.41
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]-4-methylpentanamide
• 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)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C41H54N6O6/c1-25(2)20-32(44-40(51)33(21-28-14-10-9-11-15-28)45-41(52)38(26(3)4)46(6)7)39(50)43-27(5)18-19-36(48)47-34(35(53-8)23-37(47)49)22-29-24-42-31-17-13-12-16-30(29)31/h9-19,23-27,32-34,38,42H,20-22H2,1-8H3,(H,43,50)(H,44,51)(H,45,52)/t27-,32-,33-,34-,38-/m0/s1
• InChIKey: KYZFVJVVYWBTSG-CQHIINNTSA-N
• XLogP: 3.88
• TPSA: 152.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.92
LogP ≤ 5	3.88
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 (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]-4-methylpentanamide (CID 176732298) is (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]-4-methylpentanamide 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)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]-4-methylpentanamide?

The InChIKey is KYZFVJVVYWBTSG-CQHIINNTSA-N. The full InChI is InChI=1S/C41H54N6O6/c1-25(2)20-32(44-40(51)33(21-28-14-10-9-11-15-28)45-41(52)38(26(3)4)46(6)7)39(50)43-27(5)18-19-36(48)47-34(35(53-8)23-37(47)49)22-29-24-42-31-17-13-12-16-30(29)31/h9-19,23-27,32-34,38,42H,20-22H2,1-8H3,(H,43,50)(H,44,51)(H,45,52)/t27-,32-,33-,34-,38-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]-4-methylpentanamide?

(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]-4-methylpentanamide has a molecular weight of 726.92 g/mol, XLogP of 3.88, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-5-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]-4-methylpentanamide is sourced from PubChem (CID 176732298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).