(2S,4R)-4-amino-1-(cyclohexylmethyl)-N-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide

C27H35N3O2 — CID 86749455

IUPAC(2S,4R)-4-amino-1-(cyclohexylmethyl)-N-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
SMILESN[C@@H]1C[C@@H](C(=O)NC(=O)CC(c2ccccc2)c2ccccc2)N(CC2CCCCC2)C1
InChIInChI=1S/C27H35N3O2/c28-23-16-25(30(19-23)18-20-10-4-1-5-11-20)27(32)29-26(31)17-24(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h2-3,6-9,12-15,20,23-25H,1,4-5,10-11,16-19,28H2,(H,29,31,32)/t23-,25+/m1/s1
InChIKeyDHVPDKAJJGECSQ-NOZRDPDXSA-N
MW433.60 g/mol
LogP3.83
Rot. Bonds7

About (2S,4R)-4-amino-1-(cyclohexylmethyl)-N-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide

(2S,4R)-4-amino-1-(cyclohexylmethyl)-N-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 86749455) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is (2S,4R)-4-amino-1-(cyclohexylmethyl)-N-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-1-(cyclohexylmethyl)-N-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
PubChem CID86749455
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name(2S,4R)-4-amino-1-(cyclohexylmethyl)-N-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
SMILESN[C@@H]1C[C@@H](C(=O)NC(=O)CC(c2ccccc2)c2ccccc2)N(CC2CCCCC2)C1
InChIInChI=1S/C27H35N3O2/c28-23-16-25(30(19-23)18-20-10-4-1-5-11-20)27(32)29-26(31)17-24(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h2-3,6-9,12-15,20,23-25H,1,4-5,10-11,16-19,28H2,(H,29,31,32)/t23-,25+/m1/s1
InChIKeyDHVPDKAJJGECSQ-NOZRDPDXSA-N
XLogP3.83
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-1-(cyclohexylmethyl)-N-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-amino-1-(cyclohexylmethyl)-N-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide (CID 86749455) is (2S,4R)-4-amino-1-(cyclohexylmethyl)-N-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-amino-1-(cyclohexylmethyl)-N-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-amino-1-(cyclohexylmethyl)-N-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide is N[C@@H]1C[C@@H](C(=O)NC(=O)CC(c2ccccc2)c2ccccc2)N(CC2CCCCC2)C1.
What is the InChIKey of (2S,4R)-4-amino-1-(cyclohexylmethyl)-N-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide?
The InChIKey is DHVPDKAJJGECSQ-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H35N3O2/c28-23-16-25(30(19-23)18-20-10-4-1-5-11-20)27(32)29-26(31)17-24(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h2-3,6-9,12-15,20,23-25H,1,4-5,10-11,16-19,28H2,(H,29,31,32)/t23-,25+/m1/s1.
What are the key properties of (2S,4R)-4-amino-1-(cyclohexylmethyl)-N-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-amino-1-(cyclohexylmethyl)-N-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 433.60 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-1-(cyclohexylmethyl)-N-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 86749455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).