(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(pyridin-2-ylmethyl)butanamide

C32H38N4O6 — CID 75491632

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

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(pyridin-2-ylmethyl)butanamide (PubChem CID 75491632) has the molecular formula C32H38N4O6 and a molecular weight of 574.68 g/mol. Its IUPAC name is (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(pyridin-2-ylmethyl)butanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(pyridin-2-ylmethyl)butanamide
• PubChem CID: 75491632
• Molecular Formula: C32H38N4O6
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.28
• IUPAC Name: (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(pyridin-2-ylmethyl)butanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCc3ccccn3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C32H38N4O6/c1-18(2)29(32(39)34-17-21-9-7-8-14-33-21)36-25-13-11-22-23(16-26(25)38)24(35-19(3)37)12-10-20-15-27(40-4)30(41-5)31(42-6)28(20)22/h7-9,11,13-16,18,24,29H,10,12,17H2,1-6H3,(H,34,39)(H,35,37)(H,36,38)/t24-,29-/m0/s1
• InChIKey: DONARBHARYKLQB-OUTSHDOLSA-N
• XLogP: 4.01
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(pyridin-2-ylmethyl)butanamide (CID 75491632) is (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(pyridin-2-ylmethyl)butanamide.

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

The canonical SMILES for (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(pyridin-2-ylmethyl)butanamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCc3ccccn3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2.

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

The InChIKey is DONARBHARYKLQB-OUTSHDOLSA-N. The full InChI is InChI=1S/C32H38N4O6/c1-18(2)29(32(39)34-17-21-9-7-8-14-33-21)36-25-13-11-22-23(16-26(25)38)24(35-19(3)37)12-10-20-15-27(40-4)30(41-5)31(42-6)28(20)22/h7-9,11,13-16,18,24,29H,10,12,17H2,1-6H3,(H,34,39)(H,35,37)(H,36,38)/t24-,29-/m0/s1.

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

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(pyridin-2-ylmethyl)butanamide has a molecular weight of 574.68 g/mol, XLogP of 4.01, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-3-methyl-N-(pyridin-2-ylmethyl)butanamide is sourced from PubChem (CID 75491632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).