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

C35H40N6O6 — CID 127253215

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

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide (PubChem CID 127253215) has the molecular formula C35H40N6O6 and a molecular weight of 640.74 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-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]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-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide
• PubChem CID: 127253215
• Molecular Formula: C35H40N6O6
• Molecular Weight: 640.74 g/mol
• Exact Mass: 640.30
• IUPAC Name: (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3cccc(-c4n[nH]c(C(C)C)n4)c3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C35H40N6O6/c1-18(2)33-39-34(41-40-33)22-9-8-10-23(15-22)38-35(44)19(3)36-27-14-12-24-25(17-28(27)43)26(37-20(4)42)13-11-21-16-29(45-5)31(46-6)32(47-7)30(21)24/h8-10,12,14-19,26H,11,13H2,1-7H3,(H,36,43)(H,37,42)(H,38,44)(H,39,40,41)/t19-,26-/m0/s1
• InChIKey: UFEFTJYRKCBPBV-SIBVEZHUSA-N
• XLogP: 5.21
• TPSA: 156.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.74
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]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-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide (CID 127253215) is (2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]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-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]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-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide is COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](C)C(=O)Nc3cccc(-c4n[nH]c(C(C)C)n4)c3)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-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide?

The InChIKey is UFEFTJYRKCBPBV-SIBVEZHUSA-N. The full InChI is InChI=1S/C35H40N6O6/c1-18(2)33-39-34(41-40-33)22-9-8-10-23(15-22)38-35(44)19(3)36-27-14-12-24-25(17-28(27)43)26(37-20(4)42)13-11-21-16-29(45-5)31(46-6)32(47-7)30(21)24/h8-10,12,14-19,26H,11,13H2,1-7H3,(H,36,43)(H,37,42)(H,38,44)(H,39,40,41)/t19-,26-/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-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide?

(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide has a molecular weight of 640.74 g/mol, XLogP of 5.21, 10 rotatable bonds, 4 hydrogen bond donors, and 9 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-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]propanamide is sourced from PubChem (CID 127253215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).