(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide

C22H33ClN4O2 — CID 129012068

IUPAC(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide
SMILESNCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1
InChIInChI=1S/C22H33ClN4O2/c23-18-9-8-16(13-24)17(12-18)14-26-21(28)20-7-4-10-27(20)22(29)19(25)11-15-5-2-1-3-6-15/h8-9,12,15,19-20H,1-7,10-11,13-14,24-25H2,(H,26,28)/t19-,20+/m1/s1
InChIKeyKFAWBGCOGBILHI-UXHICEINSA-N
MW420.99 g/mol
LogP2.70
Rot. Bonds7

About (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 129012068) has the molecular formula C22H33ClN4O2 and a molecular weight of 420.99 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID129012068
Molecular FormulaC22H33ClN4O2
Molecular Weight420.99 g/mol
Exact Mass420.23
IUPAC Name(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide
SMILESNCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1
InChIInChI=1S/C22H33ClN4O2/c23-18-9-8-16(13-24)17(12-18)14-26-21(28)20-7-4-10-27(20)22(29)19(25)11-15-5-2-1-3-6-15/h8-9,12,15,19-20H,1-7,10-11,13-14,24-25H2,(H,26,28)/t19-,20+/m1/s1
InChIKeyKFAWBGCOGBILHI-UXHICEINSA-N
XLogP2.70
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.99
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide (CID 129012068) is (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide is NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is KFAWBGCOGBILHI-UXHICEINSA-N. The full InChI is InChI=1S/C22H33ClN4O2/c23-18-9-8-16(13-24)17(12-18)14-26-21(28)20-7-4-10-27(20)22(29)19(25)11-15-5-2-1-3-6-15/h8-9,12,15,19-20H,1-7,10-11,13-14,24-25H2,(H,26,28)/t19-,20+/m1/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 420.99 g/mol, XLogP of 2.70, 7 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-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 129012068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).