1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride

C15H29ClN4O3 — CID 66608629

IUPAC1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(N)=O)C(C)(C)C.Cl
InChIInChI=1S/C15H28N4O3.ClH/c1-9(17-5)13(21)18-11(15(2,3)4)14(22)19-8-6-7-10(19)12(16)20;/h9-11,17H,6-8H2,1-5H3,(H2,16,20)(H,18,21);1H/t9-,10?,11+;/m0./s1
InChIKeyPWXSFHMIBLVUTE-BRYPQLQDSA-N
MW348.88 g/mol
LogP0.02
Rot. Bonds5

About 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride

1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 66608629) has the molecular formula C15H29ClN4O3 and a molecular weight of 348.88 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID66608629
Molecular FormulaC15H29ClN4O3
Molecular Weight348.88 g/mol
Exact Mass348.19
IUPAC Name1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(N)=O)C(C)(C)C.Cl
InChIInChI=1S/C15H28N4O3.ClH/c1-9(17-5)13(21)18-11(15(2,3)4)14(22)19-8-6-7-10(19)12(16)20;/h9-11,17H,6-8H2,1-5H3,(H2,16,20)(H,18,21);1H/t9-,10?,11+;/m0./s1
InChIKeyPWXSFHMIBLVUTE-BRYPQLQDSA-N
XLogP0.02
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 71168276
1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 70287135
1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrobromide
CID 175808020
4-amino-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carboxamide
CID 145496642
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide
CID 146477107
1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carboxamide
CID 123334785
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide
CID 11476147
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 134827423
hexan-2-yl N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 143786485
(2S)-N-[(2S)-1-[(2S)-2-[2-[(2-aminoacetyl)-propan-2-ylamino]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 134423511
(2S)-N-[3,3-dimethyl-1-oxo-1-[2-[(2-oxo-5-propan-2-ylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide
CID 134423494
N-(4-amino-3,4-dioxobutan-2-yl)-1-[2-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143353167

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride (CID 66608629) is 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(N)=O)C(C)(C)C.Cl.
What is the InChIKey of 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is PWXSFHMIBLVUTE-BRYPQLQDSA-N. The full InChI is InChI=1S/C15H28N4O3.ClH/c1-9(17-5)13(21)18-11(15(2,3)4)14(22)19-8-6-7-10(19)12(16)20;/h9-11,17H,6-8H2,1-5H3,(H2,16,20)(H,18,21);1H/t9-,10?,11+;/m0./s1.
What are the key properties of 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride?
1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 348.88 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 66608629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).