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

C37H41N7O6 — CID 137238290

IUPAC(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpentanamide
SMILESCC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1n[nH]c(-c2cc3ccccc3[nH]2)n1
InChIInChI=1S/C37H41N7O6/c1-7-19(2)32(36(47)42-37-41-35(43-44-37)28-16-21-10-8-9-11-25(21)39-28)40-27-15-13-23-24(18-29(27)46)26(38-20(3)45)14-12-22-17-30(48-4)33(49-5)34(50-6)31(22)23/h8-11,13,15-19,26,32,39H,7,12,14H2,1-6H3,(H,38,45)(H,40,46)(H2,41,42,43,44,47)/t19-,26+,32+/m1/s1
InChIKeyPGERWJLHYICYQT-FZADTRDJSA-N
MW679.78 g/mol
LogP5.59
Rot. Bonds11

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

(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpentanamide (PubChem CID 137238290) has the molecular formula C37H41N7O6 and a molecular weight of 679.78 g/mol. Its IUPAC name is (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpentanamide
PubChem CID137238290
Molecular FormulaC37H41N7O6
Molecular Weight679.78 g/mol
Exact Mass679.31
IUPAC Name(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpentanamide
SMILESCC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1n[nH]c(-c2cc3ccccc3[nH]2)n1
InChIInChI=1S/C37H41N7O6/c1-7-19(2)32(36(47)42-37-41-35(43-44-37)28-16-21-10-8-9-11-25(21)39-28)40-27-15-13-23-24(18-29(27)46)26(38-20(3)45)14-12-22-17-30(48-4)33(49-5)34(50-6)31(22)23/h8-11,13,15-19,26,32,39H,7,12,14H2,1-6H3,(H,38,45)(H,40,46)(H2,41,42,43,44,47)/t19-,26+,32+/m1/s1
InChIKeyPGERWJLHYICYQT-FZADTRDJSA-N
XLogP5.59
TPSA172.35 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.78
LogP ≤ 55.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpentanamide?
The IUPAC name of (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpentanamide (CID 137238290) is (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpentanamide.
What is the SMILES notation for (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpentanamide?
The canonical SMILES for (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpentanamide is CC[C@@H](C)[C@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1n[nH]c(-c2cc3ccccc3[nH]2)n1.
What is the InChIKey of (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpentanamide?
The InChIKey is PGERWJLHYICYQT-FZADTRDJSA-N. The full InChI is InChI=1S/C37H41N7O6/c1-7-19(2)32(36(47)42-37-41-35(43-44-37)28-16-21-10-8-9-11-25(21)39-28)40-27-15-13-23-24(18-29(27)46)26(38-20(3)45)14-12-22-17-30(48-4)33(49-5)34(50-6)31(22)23/h8-11,13,15-19,26,32,39H,7,12,14H2,1-6H3,(H,38,45)(H,40,46)(H2,41,42,43,44,47)/t19-,26+,32+/m1/s1.
What are the key properties of (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpentanamide?
(2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpentanamide has a molecular weight of 679.78 g/mol, XLogP of 5.59, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-[5-(1H-indol-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpentanamide is sourced from PubChem (CID 137238290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).