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

C38H39N5O3 — CID 44574128

IUPAC(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-phenylheptanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)Nc3ccccc3)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIInChI=1S/C38H39N5O3/c1-25-31(32-22-30(46-2)19-20-33(32)40-25)23-37(45)42-34(15-7-4-8-16-36(44)41-29-13-5-3-6-14-29)38-39-24-35(43-38)28-18-17-26-11-9-10-12-27(26)21-28/h3,5-6,9-14,17-22,24,34,40H,4,7-8,15-16,23H2,1-2H3,(H,39,43)(H,41,44)(H,42,45)/t34-/m0/s1
InChIKeySNLVALRLYKSWGX-UMSFTDKQSA-N
MW613.76 g/mol
LogP8.02
Rot. Bonds13

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

(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-phenylheptanamide (PubChem CID 44574128) has the molecular formula C38H39N5O3 and a molecular weight of 613.76 g/mol. Its IUPAC name is (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-phenylheptanamide.

Molecular Properties

Compound Name(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-phenylheptanamide
PubChem CID44574128
Molecular FormulaC38H39N5O3
Molecular Weight613.76 g/mol
Exact Mass613.31
IUPAC Name(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-phenylheptanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)Nc3ccccc3)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIInChI=1S/C38H39N5O3/c1-25-31(32-22-30(46-2)19-20-33(32)40-25)23-37(45)42-34(15-7-4-8-16-36(44)41-29-13-5-3-6-14-29)38-39-24-35(43-38)28-18-17-26-11-9-10-12-27(26)21-28/h3,5-6,9-14,17-22,24,34,40H,4,7-8,15-16,23H2,1-2H3,(H,39,43)(H,41,44)(H,42,45)/t34-/m0/s1
InChIKeySNLVALRLYKSWGX-UMSFTDKQSA-N
XLogP8.02
TPSA111.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 58.02
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)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-phenylheptanamide?
The IUPAC name of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-phenylheptanamide (CID 44574128) is (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-phenylheptanamide.
What is the SMILES notation for (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-phenylheptanamide?
The canonical SMILES for (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-phenylheptanamide is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)Nc3ccccc3)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1.
What is the InChIKey of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-phenylheptanamide?
The InChIKey is SNLVALRLYKSWGX-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H39N5O3/c1-25-31(32-22-30(46-2)19-20-33(32)40-25)23-37(45)42-34(15-7-4-8-16-36(44)41-29-13-5-3-6-14-29)38-39-24-35(43-38)28-18-17-26-11-9-10-12-27(26)21-28/h3,5-6,9-14,17-22,24,34,40H,4,7-8,15-16,23H2,1-2H3,(H,39,43)(H,41,44)(H,42,45)/t34-/m0/s1.
What are the key properties of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-phenylheptanamide?
(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-phenylheptanamide has a molecular weight of 613.76 g/mol, XLogP of 8.02, 13 rotatable bonds, 4 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]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)-N-phenylheptanamide is sourced from PubChem (CID 44574128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).