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

C33H37N5O6 — CID 75491284

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

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide (PubChem CID 75491284) has the molecular formula C33H37N5O6 and a molecular weight of 599.69 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-[2-(1H-benzimidazol-2-yl)ethyl]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-[2-(1H-benzimidazol-2-yl)ethyl]propanamide
• PubChem CID: 75491284
• Molecular Formula: C33H37N5O6
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.27
• IUPAC Name: (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCCc3nc4ccccc4[nH]3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C33H37N5O6/c1-18(33(41)34-15-14-29-37-24-8-6-7-9-25(24)38-29)35-26-13-11-21-22(17-27(26)40)23(36-19(2)39)12-10-20-16-28(42-3)31(43-4)32(44-5)30(20)21/h6-9,11,13,16-18,23H,10,12,14-15H2,1-5H3,(H,34,41)(H,35,40)(H,36,39)(H,37,38)/t18-,23-/m0/s1
• InChIKey: IKWIWPHIOMXEKT-MBSDFSHPSA-N
• XLogP: 3.90
• TPSA: 143.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
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-[2-(1H-benzimidazol-2-yl)ethyl]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-[2-(1H-benzimidazol-2-yl)ethyl]propanamide (CID 75491284) is (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(1H-benzimidazol-2-yl)ethyl]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-[2-(1H-benzimidazol-2-yl)ethyl]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-[2-(1H-benzimidazol-2-yl)ethyl]propanamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)NCCc3nc4ccccc4[nH]3)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]-N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide?

The InChIKey is IKWIWPHIOMXEKT-MBSDFSHPSA-N. The full InChI is InChI=1S/C33H37N5O6/c1-18(33(41)34-15-14-29-37-24-8-6-7-9-25(24)38-29)35-26-13-11-21-22(17-27(26)40)23(36-19(2)39)12-10-20-16-28(42-3)31(43-4)32(44-5)30(20)21/h6-9,11,13,16-18,23H,10,12,14-15H2,1-5H3,(H,34,41)(H,35,40)(H,36,39)(H,37,38)/t18-,23-/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-[2-(1H-benzimidazol-2-yl)ethyl]propanamide?

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide has a molecular weight of 599.69 g/mol, XLogP of 3.90, 10 rotatable bonds, 4 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-[2-(1H-benzimidazol-2-yl)ethyl]propanamide is sourced from PubChem (CID 75491284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).