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

C34H39N5O3 — CID 44574129

IUPAC(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N,N-dimethyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)N(C)C)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIInChI=1S/C34H39N5O3/c1-22-27(28-19-26(42-4)16-17-29(28)36-22)20-32(40)37-30(12-6-5-7-13-33(41)39(2)3)34-35-21-31(38-34)25-15-14-23-10-8-9-11-24(23)18-25/h8-11,14-19,21,30,36H,5-7,12-13,20H2,1-4H3,(H,35,38)(H,37,40)/t30-/m0/s1
InChIKeyMJYVGQWOUBVXNO-PMERELPUSA-N
MW565.72 g/mol
LogP6.47
Rot. Bonds12

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

(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N,N-dimethyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide (PubChem CID 44574129) has the molecular formula C34H39N5O3 and a molecular weight of 565.72 g/mol. Its IUPAC name is (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N,N-dimethyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide.

Molecular Properties

Compound Name(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N,N-dimethyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
PubChem CID44574129
Molecular FormulaC34H39N5O3
Molecular Weight565.72 g/mol
Exact Mass565.31
IUPAC Name(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N,N-dimethyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)N(C)C)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIInChI=1S/C34H39N5O3/c1-22-27(28-19-26(42-4)16-17-29(28)36-22)20-32(40)37-30(12-6-5-7-13-33(41)39(2)3)34-35-21-31(38-34)25-15-14-23-10-8-9-11-24(23)18-25/h8-11,14-19,21,30,36H,5-7,12-13,20H2,1-4H3,(H,35,38)(H,37,40)/t30-/m0/s1
InChIKeyMJYVGQWOUBVXNO-PMERELPUSA-N
XLogP6.47
TPSA103.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 56.47
H-Bond Donors ≤ 53
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]-N,N-dimethyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?
The IUPAC name of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N,N-dimethyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide (CID 44574129) is (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N,N-dimethyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide.
What is the SMILES notation for (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N,N-dimethyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?
The canonical SMILES for (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N,N-dimethyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CCCCCC(=O)N(C)C)c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1.
What is the InChIKey of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N,N-dimethyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?
The InChIKey is MJYVGQWOUBVXNO-PMERELPUSA-N. The full InChI is InChI=1S/C34H39N5O3/c1-22-27(28-19-26(42-4)16-17-29(28)36-22)20-32(40)37-30(12-6-5-7-13-33(41)39(2)3)34-35-21-31(38-34)25-15-14-23-10-8-9-11-24(23)18-25/h8-11,14-19,21,30,36H,5-7,12-13,20H2,1-4H3,(H,35,38)(H,37,40)/t30-/m0/s1.
What are the key properties of (7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N,N-dimethyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide?
(7S)-7-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N,N-dimethyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide has a molecular weight of 565.72 g/mol, XLogP of 6.47, 12 rotatable bonds, 3 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]-N,N-dimethyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide is sourced from PubChem (CID 44574129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).