(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2-carboxamide

C20H33N5O2 — CID 10253084

IUPAC(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2-carboxamide
SMILESN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCCCc1cnc[nH]1
InChIInChI=1S/C20H33N5O2/c21-17(12-15-6-2-1-3-7-15)20(27)25-11-5-9-18(25)19(26)23-10-4-8-16-13-22-14-24-16/h13-15,17-18H,1-12,21H2,(H,22,24)(H,23,26)/t17-,18+/m1/s1
InChIKeyOLFXXWHHKVHBPV-MSOLQXFVSA-N
MW375.52 g/mol
LogP1.75
Rot. Bonds8

About (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2-carboxamide (PubChem CID 10253084) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2-carboxamide
PubChem CID10253084
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC Name(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2-carboxamide
SMILESN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCCCc1cnc[nH]1
InChIInChI=1S/C20H33N5O2/c21-17(12-15-6-2-1-3-7-15)20(27)25-11-5-9-18(25)19(26)23-10-4-8-16-13-22-14-24-16/h13-15,17-18H,1-12,21H2,(H,22,24)(H,23,26)/t17-,18+/m1/s1
InChIKeyOLFXXWHHKVHBPV-MSOLQXFVSA-N
XLogP1.75
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 51.75
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 (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2-carboxamide (CID 10253084) is (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2-carboxamide is N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCCCc1cnc[nH]1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2-carboxamide?
The InChIKey is OLFXXWHHKVHBPV-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H33N5O2/c21-17(12-15-6-2-1-3-7-15)20(27)25-11-5-9-18(25)19(26)23-10-4-8-16-13-22-14-24-16/h13-15,17-18H,1-12,21H2,(H,22,24)(H,23,26)/t17-,18+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2-carboxamide has a molecular weight of 375.52 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[3-(1H-imidazol-5-yl)propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10253084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).