(7S)-7-[[(3R)-1-methylpyrrolidine-3-carbonyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid

C26H32N4O3 — CID 44574100

IUPAC(7S)-7-[[(3R)-1-methylpyrrolidine-3-carbonyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid
SMILESCN1CC[C@@H](C(=O)N[C@@H](CCCCCC(=O)O)c2ncc(-c3ccc4ccccc4c3)[nH]2)C1
InChIInChI=1S/C26H32N4O3/c1-30-14-13-21(17-30)26(33)29-22(9-3-2-4-10-24(31)32)25-27-16-23(28-25)20-12-11-18-7-5-6-8-19(18)15-20/h5-8,11-12,15-16,21-22H,2-4,9-10,13-14,17H2,1H3,(H,27,28)(H,29,33)(H,31,32)/t21-,22+/m1/s1
InChIKeySPCIJCNDEMGWBQ-YADHBBJMSA-N
MW448.57 g/mol
LogP4.37
Rot. Bonds10

About (7S)-7-[[(3R)-1-methylpyrrolidine-3-carbonyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid

(7S)-7-[[(3R)-1-methylpyrrolidine-3-carbonyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid (PubChem CID 44574100) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is (7S)-7-[[(3R)-1-methylpyrrolidine-3-carbonyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid.

Molecular Properties

Compound Name(7S)-7-[[(3R)-1-methylpyrrolidine-3-carbonyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid
PubChem CID44574100
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name(7S)-7-[[(3R)-1-methylpyrrolidine-3-carbonyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid
SMILESCN1CC[C@@H](C(=O)N[C@@H](CCCCCC(=O)O)c2ncc(-c3ccc4ccccc4c3)[nH]2)C1
InChIInChI=1S/C26H32N4O3/c1-30-14-13-21(17-30)26(33)29-22(9-3-2-4-10-24(31)32)25-27-16-23(28-25)20-12-11-18-7-5-6-8-19(18)15-20/h5-8,11-12,15-16,21-22H,2-4,9-10,13-14,17H2,1H3,(H,27,28)(H,29,33)(H,31,32)/t21-,22+/m1/s1
InChIKeySPCIJCNDEMGWBQ-YADHBBJMSA-N
XLogP4.37
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.37
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-[[(3R)-1-methylpyrrolidine-3-carbonyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid?
The IUPAC name of (7S)-7-[[(3R)-1-methylpyrrolidine-3-carbonyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid (CID 44574100) is (7S)-7-[[(3R)-1-methylpyrrolidine-3-carbonyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid.
What is the SMILES notation for (7S)-7-[[(3R)-1-methylpyrrolidine-3-carbonyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid?
The canonical SMILES for (7S)-7-[[(3R)-1-methylpyrrolidine-3-carbonyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid is CN1CC[C@@H](C(=O)N[C@@H](CCCCCC(=O)O)c2ncc(-c3ccc4ccccc4c3)[nH]2)C1.
What is the InChIKey of (7S)-7-[[(3R)-1-methylpyrrolidine-3-carbonyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid?
The InChIKey is SPCIJCNDEMGWBQ-YADHBBJMSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-30-14-13-21(17-30)26(33)29-22(9-3-2-4-10-24(31)32)25-27-16-23(28-25)20-12-11-18-7-5-6-8-19(18)15-20/h5-8,11-12,15-16,21-22H,2-4,9-10,13-14,17H2,1H3,(H,27,28)(H,29,33)(H,31,32)/t21-,22+/m1/s1.
What are the key properties of (7S)-7-[[(3R)-1-methylpyrrolidine-3-carbonyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid?
(7S)-7-[[(3R)-1-methylpyrrolidine-3-carbonyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid has a molecular weight of 448.57 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[[(3R)-1-methylpyrrolidine-3-carbonyl]amino]-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanoic acid is sourced from PubChem (CID 44574100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).