(2S)-N-cyclopropyl-2-[3-(dimethylamino)propanoylamino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride

C26H43ClN10O4 — CID 67746241

IUPAC(2S)-N-cyclopropyl-2-[3-(dimethylamino)propanoylamino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride
SMILESCN(C)CCC(=O)N[C@@H](CC(=O)NC[C@@H]1CCCN(C=NN)C1)C(=O)N(CCNC(=O)c1cnccn1)C1CC1.Cl
InChIInChI=1S/C26H42N10O4.ClH/c1-34(2)12-7-23(37)33-21(14-24(38)31-15-19-4-3-11-35(17-19)18-32-27)26(40)36(20-5-6-20)13-10-30-25(39)22-16-28-8-9-29-22;/h8-9,16,18-21H,3-7,10-15,17,27H2,1-2H3,(H,30,39)(H,31,38)(H,33,37);1H/t19-,21-;/m0./s1
InChIKeyVCWRKGINIJZMGL-RQBPZYBGSA-N
MW595.15 g/mol
LogP-0.82
Rot. Bonds15

About (2S)-N-cyclopropyl-2-[3-(dimethylamino)propanoylamino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride

(2S)-N-cyclopropyl-2-[3-(dimethylamino)propanoylamino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride (PubChem CID 67746241) has the molecular formula C26H43ClN10O4 and a molecular weight of 595.15 g/mol. Its IUPAC name is (2S)-N-cyclopropyl-2-[3-(dimethylamino)propanoylamino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-cyclopropyl-2-[3-(dimethylamino)propanoylamino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride
PubChem CID67746241
Molecular FormulaC26H43ClN10O4
Molecular Weight595.15 g/mol
Exact Mass594.32
IUPAC Name(2S)-N-cyclopropyl-2-[3-(dimethylamino)propanoylamino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride
SMILESCN(C)CCC(=O)N[C@@H](CC(=O)NC[C@@H]1CCCN(C=NN)C1)C(=O)N(CCNC(=O)c1cnccn1)C1CC1.Cl
InChIInChI=1S/C26H42N10O4.ClH/c1-34(2)12-7-23(37)33-21(14-24(38)31-15-19-4-3-11-35(17-19)18-32-27)26(40)36(20-5-6-20)13-10-30-25(39)22-16-28-8-9-29-22;/h8-9,16,18-21H,3-7,10-15,17,27H2,1-2H3,(H,30,39)(H,31,38)(H,33,37);1H/t19-,21-;/m0./s1
InChIKeyVCWRKGINIJZMGL-RQBPZYBGSA-N
XLogP-0.82
TPSA178.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.15
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

N-cyclopropyl-2-[[2-[(2S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride
CID 67746233
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-cyclopropyl-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;acetic acid
CID 67746161
(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[[2-(dimethylamino)acetyl]amino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride
CID 67746195
(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-2-[3-(1H-indol-3-yl)propanoylamino]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide
CID 67746201
2-[cyclopropyl-[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxo-2-(pentanoylamino)butanoyl]amino]acetic acid;hydrochloride
CID 67746119
ethyl 3-[cyclopropyl-[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 54464423
acetic acid;(2S)-N-[2-[(2-chloroacetyl)amino]ethyl]-N-cyclopropyl-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide
CID 67674868
(2S)-N-cyclopropyl-N'-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)-N-(3-oxobutyl)butanediamide;hydrochloride
CID 67734284
N-[3-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-3-oxopropyl]pyrazine-2-carboxamide
CID 97265478
N-[2-(3-methylpiperidin-1-yl)ethyl]pyrazine-2-carboxamide
CID 47035916
N-[3-(butylamino)-3-oxopropyl]-N-cyclopropylpyrazine-2-carboxamide
CID 42783322
N-[2-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]pyrazine-2-carboxamide
CID 119130742

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropyl-2-[3-(dimethylamino)propanoylamino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride?
The IUPAC name of (2S)-N-cyclopropyl-2-[3-(dimethylamino)propanoylamino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride (CID 67746241) is (2S)-N-cyclopropyl-2-[3-(dimethylamino)propanoylamino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride.
What is the SMILES notation for (2S)-N-cyclopropyl-2-[3-(dimethylamino)propanoylamino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride?
The canonical SMILES for (2S)-N-cyclopropyl-2-[3-(dimethylamino)propanoylamino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride is CN(C)CCC(=O)N[C@@H](CC(=O)NC[C@@H]1CCCN(C=NN)C1)C(=O)N(CCNC(=O)c1cnccn1)C1CC1.Cl.
What is the InChIKey of (2S)-N-cyclopropyl-2-[3-(dimethylamino)propanoylamino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride?
The InChIKey is VCWRKGINIJZMGL-RQBPZYBGSA-N. The full InChI is InChI=1S/C26H42N10O4.ClH/c1-34(2)12-7-23(37)33-21(14-24(38)31-15-19-4-3-11-35(17-19)18-32-27)26(40)36(20-5-6-20)13-10-30-25(39)22-16-28-8-9-29-22;/h8-9,16,18-21H,3-7,10-15,17,27H2,1-2H3,(H,30,39)(H,31,38)(H,33,37);1H/t19-,21-;/m0./s1.
What are the key properties of (2S)-N-cyclopropyl-2-[3-(dimethylamino)propanoylamino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride?
(2S)-N-cyclopropyl-2-[3-(dimethylamino)propanoylamino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride has a molecular weight of 595.15 g/mol, XLogP of -0.82, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopropyl-2-[3-(dimethylamino)propanoylamino]-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N-[2-(pyrazine-2-carbonylamino)ethyl]butanediamide;hydrochloride is sourced from PubChem (CID 67746241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).