(2S)-N-[(4-aminocyclohexyl)methyl]-1-(3,3-diphenylbutanoyl)pyrrolidine-2-carboxamide;hydrochloride

C28H38ClN3O2 — CID 45261759

IUPAC(2S)-N-[(4-aminocyclohexyl)methyl]-1-(3,3-diphenylbutanoyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCC(CC(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C28H37N3O2.ClH/c1-28(22-9-4-2-5-10-22,23-11-6-3-7-12-23)19-26(32)31-18-8-13-25(31)27(33)30-20-21-14-16-24(29)17-15-21;/h2-7,9-12,21,24-25H,8,13-20,29H2,1H3,(H,30,33);1H/t21?,24?,25-;/m0./s1
InChIKeySRRYWGKCXJTOCL-YVKVFZITSA-N
MW484.08 g/mol
LogP4.43
Rot. Bonds7

About (2S)-N-[(4-aminocyclohexyl)methyl]-1-(3,3-diphenylbutanoyl)pyrrolidine-2-carboxamide;hydrochloride

(2S)-N-[(4-aminocyclohexyl)methyl]-1-(3,3-diphenylbutanoyl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 45261759) has the molecular formula C28H38ClN3O2 and a molecular weight of 484.08 g/mol. Its IUPAC name is (2S)-N-[(4-aminocyclohexyl)methyl]-1-(3,3-diphenylbutanoyl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-[(4-aminocyclohexyl)methyl]-1-(3,3-diphenylbutanoyl)pyrrolidine-2-carboxamide;hydrochloride
PubChem CID45261759
Molecular FormulaC28H38ClN3O2
Molecular Weight484.08 g/mol
Exact Mass483.27
IUPAC Name(2S)-N-[(4-aminocyclohexyl)methyl]-1-(3,3-diphenylbutanoyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCC(CC(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C28H37N3O2.ClH/c1-28(22-9-4-2-5-10-22,23-11-6-3-7-12-23)19-26(32)31-18-8-13-25(31)27(33)30-20-21-14-16-24(29)17-15-21;/h2-7,9-12,21,24-25H,8,13-20,29H2,1H3,(H,30,33);1H/t21?,24?,25-;/m0./s1
InChIKeySRRYWGKCXJTOCL-YVKVFZITSA-N
XLogP4.43
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.08
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-aminocyclohexyl)methyl]-1-(3,3-diphenylbutanoyl)pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-N-[(4-aminocyclohexyl)methyl]-1-(3,3-diphenylbutanoyl)pyrrolidine-2-carboxamide;hydrochloride (CID 45261759) is (2S)-N-[(4-aminocyclohexyl)methyl]-1-(3,3-diphenylbutanoyl)pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-N-[(4-aminocyclohexyl)methyl]-1-(3,3-diphenylbutanoyl)pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-N-[(4-aminocyclohexyl)methyl]-1-(3,3-diphenylbutanoyl)pyrrolidine-2-carboxamide;hydrochloride is CC(CC(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)(c1ccccc1)c1ccccc1.Cl.
What is the InChIKey of (2S)-N-[(4-aminocyclohexyl)methyl]-1-(3,3-diphenylbutanoyl)pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is SRRYWGKCXJTOCL-YVKVFZITSA-N. The full InChI is InChI=1S/C28H37N3O2.ClH/c1-28(22-9-4-2-5-10-22,23-11-6-3-7-12-23)19-26(32)31-18-8-13-25(31)27(33)30-20-21-14-16-24(29)17-15-21;/h2-7,9-12,21,24-25H,8,13-20,29H2,1H3,(H,30,33);1H/t21?,24?,25-;/m0./s1.
What are the key properties of (2S)-N-[(4-aminocyclohexyl)methyl]-1-(3,3-diphenylbutanoyl)pyrrolidine-2-carboxamide;hydrochloride?
(2S)-N-[(4-aminocyclohexyl)methyl]-1-(3,3-diphenylbutanoyl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 484.08 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-aminocyclohexyl)methyl]-1-(3,3-diphenylbutanoyl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 45261759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).