N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dimethoxy-1H-indole-2-carboxamide

C35H37N5O7 — CID 146362957

About N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dimethoxy-1H-indole-2-carboxamide

N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dimethoxy-1H-indole-2-carboxamide (PubChem CID 146362957) has the molecular formula C35H37N5O7 and a molecular weight of 639.71 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dimethoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dimethoxy-1H-indole-2-carboxamide
• PubChem CID: 146362957
• Molecular Formula: C35H37N5O7
• Molecular Weight: 639.71 g/mol
• Exact Mass: 639.27
• IUPAC Name: N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dimethoxy-1H-indole-2-carboxamide
• SMILES: COc1cc(OC)c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C(=O)NCc3ccccc3)[nH]c2c1
• InChI: InChI=1S/C35H37N5O7/c1-46-24-17-26-25(30(18-24)47-2)19-29(38-26)34(44)40-28(15-21-9-5-3-6-10-21)33(43)39-27(16-23-13-14-36-32(23)42)31(41)35(45)37-20-22-11-7-4-8-12-22/h3-12,17-19,23,27-28,38H,13-16,20H2,1-2H3,(H,36,42)(H,37,45)(H,39,43)(H,40,44)/t23-,27-,28-/m0/s1
• InChIKey: XCGLIFHPDCKHHW-RNCAPKPVSA-N
• XLogP: 2.42
• TPSA: 167.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.71
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dimethoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dimethoxy-1H-indole-2-carboxamide (CID 146362957) is N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dimethoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dimethoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dimethoxy-1H-indole-2-carboxamide is COc1cc(OC)c2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C(=O)NCc3ccccc3)[nH]c2c1.

What is the InChIKey of N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dimethoxy-1H-indole-2-carboxamide?

The InChIKey is XCGLIFHPDCKHHW-RNCAPKPVSA-N. The full InChI is InChI=1S/C35H37N5O7/c1-46-24-17-26-25(30(18-24)47-2)19-29(38-26)34(44)40-28(15-21-9-5-3-6-10-21)33(43)39-27(16-23-13-14-36-32(23)42)31(41)35(45)37-20-22-11-7-4-8-12-22/h3-12,17-19,23,27-28,38H,13-16,20H2,1-2H3,(H,36,42)(H,37,45)(H,39,43)(H,40,44)/t23-,27-,28-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dimethoxy-1H-indole-2-carboxamide?

N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dimethoxy-1H-indole-2-carboxamide has a molecular weight of 639.71 g/mol, XLogP of 2.42, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4,6-dimethoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 146362957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).