(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]pyrrolidine-2-carboxamide

C27H48N4O2 — CID 10367012

IUPAC(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]pyrrolidine-2-carboxamide
SMILESNC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(C2CCCCC2)C2CCCCC2)CC1
InChIInChI=1S/C27H48N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h19-25H,1-18,28-29H2,(H,30,32)/t19?,22?,23-,25+/m0/s1
InChIKeySYJMIXHRYXUAGD-FEROLFGZSA-N
MW460.71 g/mol
LogP3.72
Rot. Bonds7

About (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 10367012) has the molecular formula C27H48N4O2 and a molecular weight of 460.71 g/mol. Its IUPAC name is (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID10367012
Molecular FormulaC27H48N4O2
Molecular Weight460.71 g/mol
Exact Mass460.38
IUPAC Name(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]pyrrolidine-2-carboxamide
SMILESNC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(C2CCCCC2)C2CCCCC2)CC1
InChIInChI=1S/C27H48N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h19-25H,1-18,28-29H2,(H,30,32)/t19?,22?,23-,25+/m0/s1
InChIKeySYJMIXHRYXUAGD-FEROLFGZSA-N
XLogP3.72
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.71
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]pyrrolidine-2-carboxamide (CID 10367012) is (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]pyrrolidine-2-carboxamide is NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(C2CCCCC2)C2CCCCC2)CC1.
What is the InChIKey of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is SYJMIXHRYXUAGD-FEROLFGZSA-N. The full InChI is InChI=1S/C27H48N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h19-25H,1-18,28-29H2,(H,30,32)/t19?,22?,23-,25+/m0/s1.
What are the key properties of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 460.71 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10367012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).