(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(4-methyl-2-oxo-1H-quinolin-7-yl)pentanamide

C37H42N4O7 — CID 126417717

About (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(4-methyl-2-oxo-1H-quinolin-7-yl)pentanamide

(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(4-methyl-2-oxo-1H-quinolin-7-yl)pentanamide (PubChem CID 126417717) has the molecular formula C37H42N4O7 and a molecular weight of 654.76 g/mol. Its IUPAC name is (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(4-methyl-2-oxo-1H-quinolin-7-yl)pentanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(4-methyl-2-oxo-1H-quinolin-7-yl)pentanamide
• PubChem CID: 126417717
• Molecular Formula: C37H42N4O7
• Molecular Weight: 654.76 g/mol
• Exact Mass: 654.31
• IUPAC Name: (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(4-methyl-2-oxo-1H-quinolin-7-yl)pentanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)Nc3ccc4c(C)cc(=O)[nH]c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C37H42N4O7/c1-19(2)14-30(37(45)39-23-9-10-24-20(3)15-33(44)41-29(24)17-23)40-28-13-11-25-26(18-31(28)43)27(38-21(4)42)12-8-22-16-32(46-5)35(47-6)36(48-7)34(22)25/h9-11,13,15-19,27,30H,8,12,14H2,1-7H3,(H,38,42)(H,39,45)(H,40,43)(H,41,44)/t27-,30+/m0/s1
• InChIKey: CQQFAQVULCOSGR-BHBYDHKZSA-N
• XLogP: 5.48
• TPSA: 147.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.76
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(4-methyl-2-oxo-1H-quinolin-7-yl)pentanamide?

The IUPAC name of (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(4-methyl-2-oxo-1H-quinolin-7-yl)pentanamide (CID 126417717) is (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(4-methyl-2-oxo-1H-quinolin-7-yl)pentanamide.

What is the SMILES notation for (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(4-methyl-2-oxo-1H-quinolin-7-yl)pentanamide?

The canonical SMILES for (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(4-methyl-2-oxo-1H-quinolin-7-yl)pentanamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](CC(C)C)C(=O)Nc3ccc4c(C)cc(=O)[nH]c4c3)c(=O)cc1[C@@H](NC(C)=O)CC2.

What is the InChIKey of (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(4-methyl-2-oxo-1H-quinolin-7-yl)pentanamide?

The InChIKey is CQQFAQVULCOSGR-BHBYDHKZSA-N. The full InChI is InChI=1S/C37H42N4O7/c1-19(2)14-30(37(45)39-23-9-10-24-20(3)15-33(44)41-29(24)17-23)40-28-13-11-25-26(18-31(28)43)27(38-21(4)42)12-8-22-16-32(46-5)35(47-6)36(48-7)34(22)25/h9-11,13,15-19,27,30H,8,12,14H2,1-7H3,(H,38,42)(H,39,45)(H,40,43)(H,41,44)/t27-,30+/m0/s1.

What are the key properties of (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(4-methyl-2-oxo-1H-quinolin-7-yl)pentanamide?

(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(4-methyl-2-oxo-1H-quinolin-7-yl)pentanamide has a molecular weight of 654.76 g/mol, XLogP of 5.48, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-4-methyl-N-(4-methyl-2-oxo-1H-quinolin-7-yl)pentanamide is sourced from PubChem (CID 126417717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).