N-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride

C18H29ClN4O2 — CID 119743712

IUPACN-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCc1cccc(NC(=O)N2CCCC2)c1.Cl
InChIInChI=1S/C18H28N4O2.ClH/c1-18(2,3)15(19)16(23)20-12-13-7-6-8-14(11-13)21-17(24)22-9-4-5-10-22;/h6-8,11,15H,4-5,9-10,12,19H2,1-3H3,(H,20,23)(H,21,24);1H/t15-;/m1./s1
InChIKeyWHLNLPKTGSSANC-XFULWGLBSA-N
MW368.91 g/mol
LogP2.73
Rot. Bonds4

About N-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride

N-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride (PubChem CID 119743712) has the molecular formula C18H29ClN4O2 and a molecular weight of 368.91 g/mol. Its IUPAC name is N-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride
PubChem CID119743712
Molecular FormulaC18H29ClN4O2
Molecular Weight368.91 g/mol
Exact Mass368.20
IUPAC NameN-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)NCc1cccc(NC(=O)N2CCCC2)c1.Cl
InChIInChI=1S/C18H28N4O2.ClH/c1-18(2,3)15(19)16(23)20-12-13-7-6-8-14(11-13)21-17(24)22-9-4-5-10-22;/h6-8,11,15H,4-5,9-10,12,19H2,1-3H3,(H,20,23)(H,21,24);1H/t15-;/m1./s1
InChIKeyWHLNLPKTGSSANC-XFULWGLBSA-N
XLogP2.73
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[3-[[(1-aminocyclopropanecarbonyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride
CID 119743688
3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid
CID 76894229
N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 119743695
N-[3-[[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 55862760
N-[3-[[4-(methylamino)butanoylamino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride
CID 119743696
N-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 112725657
N-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111899803
N-[3-[[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 51965397
N-[3-[[[2-(2,6-dichlorophenyl)acetyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 60524787
N-[3-(hydroxymethyl)phenyl]azepane-1-carboxamide
CID 79151936
(2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride
CID 119679736
(2S)-2-amino-3,3-dimethyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]butanamide;dihydrochloride
CID 119841552

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride?
The IUPAC name of N-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride (CID 119743712) is N-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride?
The canonical SMILES for N-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride is CC(C)(C)[C@H](N)C(=O)NCc1cccc(NC(=O)N2CCCC2)c1.Cl.
What is the InChIKey of N-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride?
The InChIKey is WHLNLPKTGSSANC-XFULWGLBSA-N. The full InChI is InChI=1S/C18H28N4O2.ClH/c1-18(2,3)15(19)16(23)20-12-13-7-6-8-14(11-13)21-17(24)22-9-4-5-10-22;/h6-8,11,15H,4-5,9-10,12,19H2,1-3H3,(H,20,23)(H,21,24);1H/t15-;/m1./s1.
What are the key properties of N-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride?
N-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride has a molecular weight of 368.91 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride is sourced from PubChem (CID 119743712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).