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

C35H43N3O7 — CID 75491950

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-methoxyphenyl)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-methoxyphenyl)ethyl]-3-methylbutanamide (PubChem CID 75491950) has the molecular formula C35H43N3O7 and a molecular weight of 617.74 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-methoxyphenyl)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-methoxyphenyl)ethyl]-3-methylbutanamide
• PubChem CID: 75491950
• Molecular Formula: C35H43N3O7
• Molecular Weight: 617.74 g/mol
• Exact Mass: 617.31
• IUPAC Name: (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[2-(4-methoxyphenyl)ethyl]-3-methylbutanamide
• SMILES: COc1ccc(CCNC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)cc1
• InChI: InChI=1S/C35H43N3O7/c1-20(2)32(35(41)36-17-16-22-8-11-24(42-4)12-9-22)38-28-15-13-25-26(19-29(28)40)27(37-21(3)39)14-10-23-18-30(43-5)33(44-6)34(45-7)31(23)25/h8-9,11-13,15,18-20,27,32H,10,14,16-17H2,1-7H3,(H,36,41)(H,37,39)(H,38,40)/t27-,32-/m0/s1
• InChIKey: DCYSXYQLGOWCTF-UCGGBYDDSA-N
• XLogP: 4.67
• TPSA: 124.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.74
LogP ≤ 5	4.67
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-[2-(4-methoxyphenyl)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-methoxyphenyl)ethyl]-3-methylbutanamide (CID 75491950) 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-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)ethyl]-3-methylbutanamide is COc1ccc(CCNC(=O)[C@@H](Nc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)cc1.

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-methoxyphenyl)ethyl]-3-methylbutanamide?

The InChIKey is DCYSXYQLGOWCTF-UCGGBYDDSA-N. The full InChI is InChI=1S/C35H43N3O7/c1-20(2)32(35(41)36-17-16-22-8-11-24(42-4)12-9-22)38-28-15-13-25-26(19-29(28)40)27(37-21(3)39)14-10-23-18-30(43-5)33(44-6)34(45-7)31(23)25/h8-9,11-13,15,18-20,27,32H,10,14,16-17H2,1-7H3,(H,36,41)(H,37,39)(H,38,40)/t27-,32-/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-methoxyphenyl)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-methoxyphenyl)ethyl]-3-methylbutanamide has a molecular weight of 617.74 g/mol, XLogP of 4.67, 12 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-[2-(4-methoxyphenyl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 75491950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).