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

C33H39N3O7 — CID 124862628

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

(2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide (PubChem CID 124862628) has the molecular formula C33H39N3O7 and a molecular weight of 589.69 g/mol. Its IUPAC name is (2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
• PubChem CID: 124862628
• Molecular Formula: C33H39N3O7
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.28
• IUPAC Name: (2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
• SMILES: COc1ccc(CCNC(=O)[C@H](C)Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1
• InChI: InChI=1S/C33H39N3O7/c1-19(33(39)34-16-15-21-7-10-23(40-3)11-8-21)35-27-14-12-24-25(18-28(27)38)26(36-20(2)37)13-9-22-17-29(41-4)31(42-5)32(43-6)30(22)24/h7-8,10-12,14,17-19,26H,9,13,15-16H2,1-6H3,(H,34,39)(H,35,38)(H,36,37)/t19-,26+/m0/s1
• InChIKey: NWXMYFWOIZCMMQ-AFMDSPMNSA-N
• XLogP: 4.03
• TPSA: 124.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide (CID 124862628) is (2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide.

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

The canonical SMILES for (2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide is COc1ccc(CCNC(=O)[C@H](C)Nc2ccc3c(cc2=O)[C@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1.

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

The InChIKey is NWXMYFWOIZCMMQ-AFMDSPMNSA-N. The full InChI is InChI=1S/C33H39N3O7/c1-19(33(39)34-16-15-21-7-10-23(40-3)11-8-21)35-27-14-12-24-25(18-28(27)38)26(36-20(2)37)13-9-22-17-29(41-4)31(42-5)32(43-6)30(22)24/h7-8,10-12,14,17-19,26H,9,13,15-16H2,1-6H3,(H,34,39)(H,35,38)(H,36,37)/t19-,26+/m0/s1.

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

(2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide has a molecular weight of 589.69 g/mol, XLogP of 4.03, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 124862628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).