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

C35H42N4O7 — CID 75492495

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

(2S,3R)-N-(4-acetamidophenyl)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanamide (PubChem CID 75492495) has the molecular formula C35H42N4O7 and a molecular weight of 630.74 g/mol. Its IUPAC name is (2S,3R)-N-(4-acetamidophenyl)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3R)-N-(4-acetamidophenyl)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanamide
• PubChem CID: 75492495
• Molecular Formula: C35H42N4O7
• Molecular Weight: 630.74 g/mol
• Exact Mass: 630.31
• IUPAC Name: (2S,3R)-N-(4-acetamidophenyl)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanamide
• SMILES: CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc(NC(C)=O)cc1
• InChI: InChI=1S/C35H42N4O7/c1-8-19(2)32(35(43)38-24-12-10-23(11-13-24)36-20(3)40)39-28-16-14-25-26(18-29(28)42)27(37-21(4)41)15-9-22-17-30(44-5)33(45-6)34(46-7)31(22)25/h10-14,16-19,27,32H,8-9,15H2,1-7H3,(H,36,40)(H,37,41)(H,38,43)(H,39,42)/t19-,27+,32+/m1/s1
• InChIKey: XXFLSMQIECWWAG-CKTVZQCPSA-N
• XLogP: 5.29
• TPSA: 144.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-N-(4-acetamidophenyl)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanamide (CID 75492495) is (2S,3R)-N-(4-acetamidophenyl)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanamide.

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

The canonical SMILES for (2S,3R)-N-(4-acetamidophenyl)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanamide is CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc(NC(C)=O)cc1.

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

The InChIKey is XXFLSMQIECWWAG-CKTVZQCPSA-N. The full InChI is InChI=1S/C35H42N4O7/c1-8-19(2)32(35(43)38-24-12-10-23(11-13-24)36-20(3)40)39-28-16-14-25-26(18-29(28)42)27(37-21(4)41)15-9-22-17-30(44-5)33(45-6)34(46-7)31(22)25/h10-14,16-19,27,32H,8-9,15H2,1-7H3,(H,36,40)(H,37,41)(H,38,43)(H,39,42)/t19-,27+,32+/m1/s1.

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

(2S,3R)-N-(4-acetamidophenyl)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanamide has a molecular weight of 630.74 g/mol, XLogP of 5.29, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-(4-acetamidophenyl)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methylpentanamide is sourced from PubChem (CID 75492495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).