(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoic acid

C36H40N4O5 — CID 11578056

IUPAC(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoic acid
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)O)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1
InChIInChI=1S/C36H40N4O5/c1-23-28(29-21-25(45-2)17-18-31(29)38-23)22-33(41)39-32(15-7-4-8-16-34(42)43)36(44)37-20-19-27-26-13-9-10-14-30(26)40-35(27)24-11-5-3-6-12-24/h3,5-6,9-14,17-18,21,32,38,40H,4,7-8,15-16,19-20,22H2,1-2H3,(H,37,44)(H,39,41)(H,42,43)/t32-/m0/s1
InChIKeyTUBKAIHRCSUYRI-YTTGMZPUSA-N
MW608.74 g/mol
LogP6.05
Rot. Bonds15

About (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoic acid

(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoic acid (PubChem CID 11578056) has the molecular formula C36H40N4O5 and a molecular weight of 608.74 g/mol. Its IUPAC name is (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoic acid.

Molecular Properties

Compound Name(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoic acid
PubChem CID11578056
Molecular FormulaC36H40N4O5
Molecular Weight608.74 g/mol
Exact Mass608.30
IUPAC Name(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoic acid
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)O)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1
InChIInChI=1S/C36H40N4O5/c1-23-28(29-21-25(45-2)17-18-31(29)38-23)22-33(41)39-32(15-7-4-8-16-34(42)43)36(44)37-20-19-27-26-13-9-10-14-30(26)40-35(27)24-11-5-3-6-12-24/h3,5-6,9-14,17-18,21,32,38,40H,4,7-8,15-16,19-20,22H2,1-2H3,(H,37,44)(H,39,41)(H,42,43)/t32-/m0/s1
InChIKeyTUBKAIHRCSUYRI-YTTGMZPUSA-N
XLogP6.05
TPSA136.31 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 56.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoic acid?
The IUPAC name of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoic acid (CID 11578056) is (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoic acid.
What is the SMILES notation for (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoic acid?
The canonical SMILES for (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoic acid is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)O)C(=O)NCCc3c(-c4ccccc4)[nH]c4ccccc34)c2c1.
What is the InChIKey of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoic acid?
The InChIKey is TUBKAIHRCSUYRI-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H40N4O5/c1-23-28(29-21-25(45-2)17-18-31(29)38-23)22-33(41)39-32(15-7-4-8-16-34(42)43)36(44)37-20-19-27-26-13-9-10-14-30(26)40-35(27)24-11-5-3-6-12-24/h3,5-6,9-14,17-18,21,32,38,40H,4,7-8,15-16,19-20,22H2,1-2H3,(H,37,44)(H,39,41)(H,42,43)/t32-/m0/s1.
What are the key properties of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoic acid?
(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoic acid has a molecular weight of 608.74 g/mol, XLogP of 6.05, 15 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxo-8-[2-(2-phenyl-1H-indol-3-yl)ethylamino]octanoic acid is sourced from PubChem (CID 11578056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).