(2S)-1-[(2R)-2-(adamantane-1-carbonylamino)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide

C32H49N3O2 — CID 67843973

IUPAC(2S)-1-[(2R)-2-(adamantane-1-carbonylamino)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](CN1CCC[C@H]1C(=O)NCCCCc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H49N3O2/c1-23(2)15-28(34-31(37)32-19-25-16-26(20-32)18-27(17-25)21-32)22-35-14-8-12-29(35)30(36)33-13-7-6-11-24-9-4-3-5-10-24/h3-5,9-10,23,25-29H,6-8,11-22H2,1-2H3,(H,33,36)(H,34,37)/t25?,26?,27?,28-,29+,32?/m1/s1
InChIKeyLMKNPOQVZUUDDD-ZOYQXRFWSA-N
MW507.76 g/mol
LogP5.34
Rot. Bonds12

About (2S)-1-[(2R)-2-(adamantane-1-carbonylamino)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-(adamantane-1-carbonylamino)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide (PubChem CID 67843973) has the molecular formula C32H49N3O2 and a molecular weight of 507.76 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(adamantane-1-carbonylamino)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(adamantane-1-carbonylamino)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
PubChem CID67843973
Molecular FormulaC32H49N3O2
Molecular Weight507.76 g/mol
Exact Mass507.38
IUPAC Name(2S)-1-[(2R)-2-(adamantane-1-carbonylamino)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](CN1CCC[C@H]1C(=O)NCCCCc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H49N3O2/c1-23(2)15-28(34-31(37)32-19-25-16-26(20-32)18-27(17-25)21-32)22-35-14-8-12-29(35)30(36)33-13-7-6-11-24-9-4-3-5-10-24/h3-5,9-10,23,25-29H,6-8,11-22H2,1-2H3,(H,33,36)(H,34,37)/t25?,26?,27?,28-,29+,32?/m1/s1
InChIKeyLMKNPOQVZUUDDD-ZOYQXRFWSA-N
XLogP5.34
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.76
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2R)-2-(methanesulfonamido)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
CID 67620449
(2S)-1-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
CID 67619237
(2S)-1-[4-methyl-2-(quinolin-8-ylsulfonylamino)pentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide
CID 67618832
(2S)-1-benzyl-N-butylpyrrolidine-2-carboxamide
CID 131848769
N-(3-phenylpropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 134803452
1-benzyl-N-[2-(methylamino)propyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 120829939
benzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate
CID 59893762
1-benzyl-N-[3-(methylamino)propyl]piperidine-2-carboxamide;dihydrochloride
CID 119433038
1-benzyl-N-[2-[(1-benzylpyrrolidine-2-carbonyl)amino]-2-cyclopropylethyl]pyrrolidine-2-carboxamide
CID 60615305
N-[3-methyl-1-oxo-1-(3-phenoxypropylamino)butan-2-yl]adamantane-1-carboxamide
CID 18120290
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide
CID 10937920
(2S)-1-[2-oxo-2-(2-phenylethylamino)ethyl]pyrrolidine-2-carboxylic acid
CID 75384682

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-(adamantane-1-carbonylamino)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-(adamantane-1-carbonylamino)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide (CID 67843973) is (2S)-1-[(2R)-2-(adamantane-1-carbonylamino)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-(adamantane-1-carbonylamino)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-(adamantane-1-carbonylamino)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide is CC(C)C[C@H](CN1CCC[C@H]1C(=O)NCCCCc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-1-[(2R)-2-(adamantane-1-carbonylamino)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide?
The InChIKey is LMKNPOQVZUUDDD-ZOYQXRFWSA-N. The full InChI is InChI=1S/C32H49N3O2/c1-23(2)15-28(34-31(37)32-19-25-16-26(20-32)18-27(17-25)21-32)22-35-14-8-12-29(35)30(36)33-13-7-6-11-24-9-4-3-5-10-24/h3-5,9-10,23,25-29H,6-8,11-22H2,1-2H3,(H,33,36)(H,34,37)/t25?,26?,27?,28-,29+,32?/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-(adamantane-1-carbonylamino)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-(adamantane-1-carbonylamino)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide has a molecular weight of 507.76 g/mol, XLogP of 5.34, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-(adamantane-1-carbonylamino)-4-methylpentyl]-N-(4-phenylbutyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 67843973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).