N-[(7S)-10-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

C36H41N5O6 — CID 127253680

About N-[(7S)-10-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

N-[(7S)-10-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 127253680) has the molecular formula C36H41N5O6 and a molecular weight of 639.75 g/mol. Its IUPAC name is N-[(7S)-10-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(7S)-10-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• PubChem CID: 127253680
• Molecular Formula: C36H41N5O6
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.31
• IUPAC Name: N-[(7S)-10-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C36H41N5O6/c1-21(42)38-25-15-13-22-19-31(45-2)34(46-3)35(47-4)33(22)23-14-16-28(30(43)20-24(23)25)37-17-7-12-32(44)41-18-8-11-29(41)36-39-26-9-5-6-10-27(26)40-36/h5-6,9-10,14,16,19-20,25,29H,7-8,11-13,15,17-18H2,1-4H3,(H,37,43)(H,38,42)(H,39,40)/t25-,29-/m0/s1
• InChIKey: PYKUVHUHTUWSSJ-SVEHJYQDSA-N
• XLogP: 5.30
• TPSA: 134.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(7S)-10-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The IUPAC name of N-[(7S)-10-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 127253680) is N-[(7S)-10-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

What is the SMILES notation for N-[(7S)-10-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The canonical SMILES for N-[(7S)-10-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)c(=O)cc1[C@@H](NC(C)=O)CC2.

What is the InChIKey of N-[(7S)-10-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The InChIKey is PYKUVHUHTUWSSJ-SVEHJYQDSA-N. The full InChI is InChI=1S/C36H41N5O6/c1-21(42)38-25-15-13-22-19-31(45-2)34(46-3)35(47-4)33(22)23-14-16-28(30(43)20-24(23)25)37-17-7-12-32(44)41-18-8-11-29(41)36-39-26-9-5-6-10-27(26)40-36/h5-6,9-10,14,16,19-20,25,29H,7-8,11-13,15,17-18H2,1-4H3,(H,37,43)(H,38,42)(H,39,40)/t25-,29-/m0/s1.

What are the key properties of N-[(7S)-10-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

N-[(7S)-10-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 639.75 g/mol, XLogP of 5.30, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7S)-10-[[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 127253680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).