(7S)-7-[(1-methylpiperidine-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid

C27H34N4O3 — CID 44574123

IUPAC(7S)-7-[(1-methylpiperidine-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid
SMILESCN1CCC(C(=O)N[C@@H](CCCCCC(=O)O)c2ncc(-c3ccc4ccccc4c3)[nH]2)CC1
InChIInChI=1S/C27H34N4O3/c1-31-15-13-20(14-16-31)27(34)30-23(9-3-2-4-10-25(32)33)26-28-18-24(29-26)22-12-11-19-7-5-6-8-21(19)17-22/h5-8,11-12,17-18,20,23H,2-4,9-10,13-16H2,1H3,(H,28,29)(H,30,34)(H,32,33)/t23-/m0/s1
InChIKeyOLNLBOUAKHUUNL-QHCPKHFHSA-N
MW462.59 g/mol
LogP4.76
Rot. Bonds10

About (7S)-7-[(1-methylpiperidine-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid

(7S)-7-[(1-methylpiperidine-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid (PubChem CID 44574123) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is (7S)-7-[(1-methylpiperidine-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid.

Molecular Properties

Compound Name(7S)-7-[(1-methylpiperidine-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid
PubChem CID44574123
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name(7S)-7-[(1-methylpiperidine-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid
SMILESCN1CCC(C(=O)N[C@@H](CCCCCC(=O)O)c2ncc(-c3ccc4ccccc4c3)[nH]2)CC1
InChIInChI=1S/C27H34N4O3/c1-31-15-13-20(14-16-31)27(34)30-23(9-3-2-4-10-25(32)33)26-28-18-24(29-26)22-12-11-19-7-5-6-8-21(19)17-22/h5-8,11-12,17-18,20,23H,2-4,9-10,13-16H2,1H3,(H,28,29)(H,30,34)(H,32,33)/t23-/m0/s1
InChIKeyOLNLBOUAKHUUNL-QHCPKHFHSA-N
XLogP4.76
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(1-methylpiperidine-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid?
The IUPAC name of (7S)-7-[(1-methylpiperidine-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid (CID 44574123) is (7S)-7-[(1-methylpiperidine-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid.
What is the SMILES notation for (7S)-7-[(1-methylpiperidine-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid?
The canonical SMILES for (7S)-7-[(1-methylpiperidine-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid is CN1CCC(C(=O)N[C@@H](CCCCCC(=O)O)c2ncc(-c3ccc4ccccc4c3)[nH]2)CC1.
What is the InChIKey of (7S)-7-[(1-methylpiperidine-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid?
The InChIKey is OLNLBOUAKHUUNL-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-31-15-13-20(14-16-31)27(34)30-23(9-3-2-4-10-25(32)33)26-28-18-24(29-26)22-12-11-19-7-5-6-8-21(19)17-22/h5-8,11-12,17-18,20,23H,2-4,9-10,13-16H2,1H3,(H,28,29)(H,30,34)(H,32,33)/t23-/m0/s1.
What are the key properties of (7S)-7-[(1-methylpiperidine-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid?
(7S)-7-[(1-methylpiperidine-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid has a molecular weight of 462.59 g/mol, XLogP of 4.76, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(1-methylpiperidine-4-carbonyl)amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid is sourced from PubChem (CID 44574123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).