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

C31H42N4O6 — CID 75491561

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

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide (PubChem CID 75491561) has the molecular formula C31H42N4O6 and a molecular weight of 566.70 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]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide.

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]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• PubChem CID: 75491561
• Molecular Formula: C31H42N4O6
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.31
• IUPAC Name: (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• SMILES: CCN1CCCC1CNC(=O)[C@H](C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2
• InChI: InChI=1S/C31H42N4O6/c1-7-35-14-8-9-21(35)17-32-31(38)18(2)33-25-13-11-22-23(16-26(25)37)24(34-19(3)36)12-10-20-15-27(39-4)29(40-5)30(41-6)28(20)22/h11,13,15-16,18,21,24H,7-10,12,14,17H2,1-6H3,(H,32,38)(H,33,37)(H,34,36)/t18-,21?,24-/m0/s1
• InChIKey: UEZWHESGGAKLFN-HIHYIXDKSA-N
• XLogP: 3.26
• TPSA: 118.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	3.26
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]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide?

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]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide (CID 75491561) is (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide.

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]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide?

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]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide is CCN1CCCC1CNC(=O)[C@H](C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2.

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]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide?

The InChIKey is UEZWHESGGAKLFN-HIHYIXDKSA-N. The full InChI is InChI=1S/C31H42N4O6/c1-7-35-14-8-9-21(35)17-32-31(38)18(2)33-25-13-11-22-23(16-26(25)37)24(34-19(3)36)12-10-20-15-27(39-4)29(40-5)30(41-6)28(20)22/h11,13,15-16,18,21,24H,7-10,12,14,17H2,1-6H3,(H,32,38)(H,33,37)(H,34,36)/t18-,21?,24-/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]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide?

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide has a molecular weight of 566.70 g/mol, XLogP of 3.26, 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]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide is sourced from PubChem (CID 75491561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).