1-(2-aminoacetyl)-N-[[5-[(Z)-C-aminocarbonohydrazonoyl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide;butane

C17H30N6O2S — CID 142004694

IUPAC1-(2-aminoacetyl)-N-[[5-[(Z)-C-aminocarbonohydrazonoyl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide;butane
SMILESCCCC.NCC(=O)N1CCCC1C(=O)NCc1ccc(/C(N)=N/N)s1
InChIInChI=1S/C13H20N6O2S.C4H10/c14-6-11(20)19-5-1-2-9(19)13(21)17-7-8-3-4-10(22-8)12(15)18-16;1-3-4-2/h3-4,9H,1-2,5-7,14,16H2,(H2,15,18)(H,17,21);3-4H2,1-2H3
InChIKeyHOVDDUUKWMRGHC-UHFFFAOYSA-N
MW382.53 g/mol
LogP0.70
Rot. Bonds6

About 1-(2-aminoacetyl)-N-[[5-[(Z)-C-aminocarbonohydrazonoyl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide;butane

1-(2-aminoacetyl)-N-[[5-[(Z)-C-aminocarbonohydrazonoyl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide;butane (PubChem CID 142004694) has the molecular formula C17H30N6O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-(2-aminoacetyl)-N-[[5-[(Z)-C-aminocarbonohydrazonoyl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide;butane.

Molecular Properties

Compound Name1-(2-aminoacetyl)-N-[[5-[(Z)-C-aminocarbonohydrazonoyl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide;butane
PubChem CID142004694
Molecular FormulaC17H30N6O2S
Molecular Weight382.53 g/mol
Exact Mass382.22
IUPAC Name1-(2-aminoacetyl)-N-[[5-[(Z)-C-aminocarbonohydrazonoyl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide;butane
SMILESCCCC.NCC(=O)N1CCCC1C(=O)NCc1ccc(/C(N)=N/N)s1
InChIInChI=1S/C13H20N6O2S.C4H10/c14-6-11(20)19-5-1-2-9(19)13(21)17-7-8-3-4-10(22-8)12(15)18-16;1-3-4-2/h3-4,9H,1-2,5-7,14,16H2,(H2,15,18)(H,17,21);3-4H2,1-2H3
InChIKeyHOVDDUUKWMRGHC-UHFFFAOYSA-N
XLogP0.70
TPSA139.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-aminoacetyl)-N-[(5-cyanothiophen-2-yl)methyl]pyrrolidine-2-carboxamide;butane
CID 142004668
1-(2,2-dimethylpropanoyl)-N-[(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
CID 51085674
[(Z)-[amino-[5-[[[(2S)-1-[(2R)-2-[(2-ethoxy-2-oxoethyl)amino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]thiophen-2-yl]methylidene]amino] 2,2-dimethylpropanoate
CID 10349420
N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[2-(ethylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 18337714
ethyl 2-[[1-[(2S)-2-[[5-[N'-(cyclohexylmethoxycarbonyl)carbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate
CID 91105575
ethyl 2-[[(2R)-1-[(2S)-2-[[5-[(Z)-N'-(4-methoxyphenoxy)carbonylcarbamimidoyl]thiophen-2-yl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]amino]acetate
CID 10349867
(2S)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 10995244
(2S)-2-N-[(5-methylthiophen-2-yl)methyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 95336171
methyl N-[(2R)-1-[(2S)-2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
CID 59080375
(2S)-1-(2-aminoacetyl)-N-[(6-carbamimidoyl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 140983072
1-(2-aminoacetyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 177181720
(2S)-N-benzyl-1-pentanoylpyrrolidine-2-carboxamide
CID 110286101

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoacetyl)-N-[[5-[(Z)-C-aminocarbonohydrazonoyl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide;butane?
The IUPAC name of 1-(2-aminoacetyl)-N-[[5-[(Z)-C-aminocarbonohydrazonoyl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide;butane (CID 142004694) is 1-(2-aminoacetyl)-N-[[5-[(Z)-C-aminocarbonohydrazonoyl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide;butane.
What is the SMILES notation for 1-(2-aminoacetyl)-N-[[5-[(Z)-C-aminocarbonohydrazonoyl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide;butane?
The canonical SMILES for 1-(2-aminoacetyl)-N-[[5-[(Z)-C-aminocarbonohydrazonoyl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide;butane is CCCC.NCC(=O)N1CCCC1C(=O)NCc1ccc(/C(N)=N/N)s1.
What is the InChIKey of 1-(2-aminoacetyl)-N-[[5-[(Z)-C-aminocarbonohydrazonoyl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide;butane?
The InChIKey is HOVDDUUKWMRGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O2S.C4H10/c14-6-11(20)19-5-1-2-9(19)13(21)17-7-8-3-4-10(22-8)12(15)18-16;1-3-4-2/h3-4,9H,1-2,5-7,14,16H2,(H2,15,18)(H,17,21);3-4H2,1-2H3.
What are the key properties of 1-(2-aminoacetyl)-N-[[5-[(Z)-C-aminocarbonohydrazonoyl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide;butane?
1-(2-aminoacetyl)-N-[[5-[(Z)-C-aminocarbonohydrazonoyl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide;butane has a molecular weight of 382.53 g/mol, XLogP of 0.70, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoacetyl)-N-[[5-[(Z)-C-aminocarbonohydrazonoyl]thiophen-2-yl]methyl]pyrrolidine-2-carboxamide;butane is sourced from PubChem (CID 142004694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).