(7S)-N-(2-aminophenyl)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide

C38H40N6O3 — CID 44574131

IUPAC(7S)-N-(2-aminophenyl)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)Nc3ccccc3N)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIInChI=1S/C38H40N6O3/c1-24-29(30-21-28(47-2)18-19-32(30)41-24)22-37(46)43-34(14-4-3-5-15-36(45)42-33-13-9-8-12-31(33)39)38-40-23-35(44-38)27-17-16-25-10-6-7-11-26(25)20-27/h6-13,16-21,23,34,41H,3-5,14-15,22,39H2,1-2H3,(H,40,44)(H,42,45)(H,43,46)/t34-/m0/s1
InChIKeyFUYKTGZBVQBGSK-UMSFTDKQSA-N
MW628.78 g/mol
LogP7.60
Rot. Bonds13

About (7S)-N-(2-aminophenyl)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide

(7S)-N-(2-aminophenyl)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide (PubChem CID 44574131) has the molecular formula C38H40N6O3 and a molecular weight of 628.78 g/mol. Its IUPAC name is (7S)-N-(2-aminophenyl)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide.

Molecular Properties

Compound Name(7S)-N-(2-aminophenyl)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
PubChem CID44574131
Molecular FormulaC38H40N6O3
Molecular Weight628.78 g/mol
Exact Mass628.32
IUPAC Name(7S)-N-(2-aminophenyl)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)Nc3ccccc3N)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIInChI=1S/C38H40N6O3/c1-24-29(30-21-28(47-2)18-19-32(30)41-24)22-37(46)43-34(14-4-3-5-15-36(45)42-33-13-9-8-12-31(33)39)38-40-23-35(44-38)27-17-16-25-10-6-7-11-26(25)20-27/h6-13,16-21,23,34,41H,3-5,14-15,22,39H2,1-2H3,(H,40,44)(H,42,45)(H,43,46)/t34-/m0/s1
InChIKeyFUYKTGZBVQBGSK-UMSFTDKQSA-N
XLogP7.60
TPSA137.92 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 57.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-(2-aminophenyl)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?
The IUPAC name of (7S)-N-(2-aminophenyl)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide (CID 44574131) is (7S)-N-(2-aminophenyl)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide.
What is the SMILES notation for (7S)-N-(2-aminophenyl)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?
The canonical SMILES for (7S)-N-(2-aminophenyl)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)Nc3ccccc3N)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1.
What is the InChIKey of (7S)-N-(2-aminophenyl)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?
The InChIKey is FUYKTGZBVQBGSK-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H40N6O3/c1-24-29(30-21-28(47-2)18-19-32(30)41-24)22-37(46)43-34(14-4-3-5-15-36(45)42-33-13-9-8-12-31(33)39)38-40-23-35(44-38)27-17-16-25-10-6-7-11-26(25)20-27/h6-13,16-21,23,34,41H,3-5,14-15,22,39H2,1-2H3,(H,40,44)(H,42,45)(H,43,46)/t34-/m0/s1.
What are the key properties of (7S)-N-(2-aminophenyl)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?
(7S)-N-(2-aminophenyl)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide has a molecular weight of 628.78 g/mol, XLogP of 7.60, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(2-aminophenyl)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide is sourced from PubChem (CID 44574131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).