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

C34H41N3O7 — CID 75491535

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

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(4-hydroxyphenyl)ethyl]-3-methylbutanamide (PubChem CID 75491535) has the molecular formula C34H41N3O7 and a molecular weight of 603.72 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-(4-hydroxyphenyl)ethyl]-3-methylbutanamide.

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-(4-hydroxyphenyl)ethyl]-3-methylbutanamide
• PubChem CID: 75491535
• Molecular Formula: C34H41N3O7
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.29
• 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-(4-hydroxyphenyl)ethyl]-3-methylbutanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCc3ccc(O)cc3)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C34H41N3O7/c1-19(2)31(34(41)35-16-15-21-7-10-23(39)11-8-21)37-27-14-12-24-25(18-28(27)40)26(36-20(3)38)13-9-22-17-29(42-4)32(43-5)33(44-6)30(22)24/h7-8,10-12,14,17-19,26,31,39H,9,13,15-16H2,1-6H3,(H,35,41)(H,36,38)(H,37,40)/t26-,31-/m0/s1
• InChIKey: HOCKUCGKBZPROZ-HVNZXBJASA-N
• XLogP: 4.36
• TPSA: 135.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	4.36
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-(4-hydroxyphenyl)ethyl]-3-methylbutanamide?

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-(4-hydroxyphenyl)ethyl]-3-methylbutanamide (CID 75491535) is (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(4-hydroxyphenyl)ethyl]-3-methylbutanamide.

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-(4-hydroxyphenyl)ethyl]-3-methylbutanamide?

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-(4-hydroxyphenyl)ethyl]-3-methylbutanamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NCCc3ccc(O)cc3)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]-N-[2-(4-hydroxyphenyl)ethyl]-3-methylbutanamide?

The InChIKey is HOCKUCGKBZPROZ-HVNZXBJASA-N. The full InChI is InChI=1S/C34H41N3O7/c1-19(2)31(34(41)35-16-15-21-7-10-23(39)11-8-21)37-27-14-12-24-25(18-28(27)40)26(36-20(3)38)13-9-22-17-29(42-4)32(43-5)33(44-6)30(22)24/h7-8,10-12,14,17-19,26,31,39H,9,13,15-16H2,1-6H3,(H,35,41)(H,36,38)(H,37,40)/t26-,31-/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-(4-hydroxyphenyl)ethyl]-3-methylbutanamide?

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(4-hydroxyphenyl)ethyl]-3-methylbutanamide has a molecular weight of 603.72 g/mol, XLogP of 4.36, 11 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-(4-hydroxyphenyl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 75491535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).