(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide

C45H62N6O6 — CID 155513745

About (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide (PubChem CID 155513745) has the molecular formula C45H62N6O6 and a molecular weight of 783.03 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide
• PubChem CID: 155513745
• Molecular Formula: C45H62N6O6
• Molecular Weight: 783.03 g/mol
• Exact Mass: 782.47
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide
• SMILES: COC1=CC(=O)N(C(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C45H62N6O6/c1-28(2)23-36(48-44(55)37(24-29(3)4)49-45(56)42(30(5)6)50(7)8)43(54)47-33(20-19-31-15-11-10-12-16-31)21-22-40(52)51-38(39(57-9)26-41(51)53)25-32-27-46-35-18-14-13-17-34(32)35/h10-18,21-22,26-30,33,36-38,42,46H,19-20,23-25H2,1-9H3,(H,47,54)(H,48,55)(H,49,56)/b22-21+/t33-,36-,37-,38-,42-/m0/s1
• InChIKey: QTDXHJIDZCYDHI-UOIWUHIWSA-N
• XLogP: 5.30
• TPSA: 152.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.03
LogP ≤ 5	5.30
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]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide (CID 155513745) is (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide is COC1=CC(=O)N(C(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)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]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide?

The InChIKey is QTDXHJIDZCYDHI-UOIWUHIWSA-N. The full InChI is InChI=1S/C45H62N6O6/c1-28(2)23-36(48-44(55)37(24-29(3)4)49-45(56)42(30(5)6)50(7)8)43(54)47-33(20-19-31-15-11-10-12-16-31)21-22-40(52)51-38(39(57-9)26-41(51)53)25-32-27-46-35-18-14-13-17-34(32)35/h10-18,21-22,26-30,33,36-38,42,46H,19-20,23-25H2,1-9H3,(H,47,54)(H,48,55)(H,49,56)/b22-21+/t33-,36-,37-,38-,42-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide?

(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide has a molecular weight of 783.03 g/mol, XLogP of 5.30, 20 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]-4-methylpentanoyl]amino]-N-[(E,3S)-6-[(2S)-2-(1H-indol-3-ylmethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-6-oxo-1-phenylhex-4-en-3-yl]-4-methylpentanamide is sourced from PubChem (CID 155513745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).