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

C39H41N5O3 — CID 44574127

IUPAC(7S)-N-benzyl-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)NCc3ccccc3)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIInChI=1S/C39H41N5O3/c1-26-32(33-22-31(47-2)19-20-34(33)42-26)23-38(46)43-35(15-7-4-8-16-37(45)40-24-27-11-5-3-6-12-27)39-41-25-36(44-39)30-18-17-28-13-9-10-14-29(28)21-30/h3,5-6,9-14,17-22,25,35,42H,4,7-8,15-16,23-24H2,1-2H3,(H,40,45)(H,41,44)(H,43,46)/t35-/m0/s1
InChIKeyVJAQYZOMKCYYOO-DHUJRADRSA-N
MW627.79 g/mol
LogP7.70
Rot. Bonds14

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

(7S)-N-benzyl-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide (PubChem CID 44574127) has the molecular formula C39H41N5O3 and a molecular weight of 627.79 g/mol. Its IUPAC name is (7S)-N-benzyl-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-benzyl-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
PubChem CID44574127
Molecular FormulaC39H41N5O3
Molecular Weight627.79 g/mol
Exact Mass627.32
IUPAC Name(7S)-N-benzyl-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)NCc3ccccc3)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIInChI=1S/C39H41N5O3/c1-26-32(33-22-31(47-2)19-20-34(33)42-26)23-38(46)43-35(15-7-4-8-16-37(45)40-24-27-11-5-3-6-12-27)39-41-25-36(44-39)30-18-17-28-13-9-10-14-29(28)21-30/h3,5-6,9-14,17-22,25,35,42H,4,7-8,15-16,23-24H2,1-2H3,(H,40,45)(H,41,44)(H,43,46)/t35-/m0/s1
InChIKeyVJAQYZOMKCYYOO-DHUJRADRSA-N
XLogP7.70
TPSA111.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.79
LogP ≤ 57.70
H-Bond Donors ≤ 54
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)-N-benzyl-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-benzyl-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide (CID 44574127) is (7S)-N-benzyl-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-benzyl-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-benzyl-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)NCc3ccccc3)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1.
What is the InChIKey of (7S)-N-benzyl-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 VJAQYZOMKCYYOO-DHUJRADRSA-N. The full InChI is InChI=1S/C39H41N5O3/c1-26-32(33-22-31(47-2)19-20-34(33)42-26)23-38(46)43-35(15-7-4-8-16-37(45)40-24-27-11-5-3-6-12-27)39-41-25-36(44-39)30-18-17-28-13-9-10-14-29(28)21-30/h3,5-6,9-14,17-22,25,35,42H,4,7-8,15-16,23-24H2,1-2H3,(H,40,45)(H,41,44)(H,43,46)/t35-/m0/s1.
What are the key properties of (7S)-N-benzyl-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?
(7S)-N-benzyl-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 627.79 g/mol, XLogP of 7.70, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-benzyl-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 44574127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).