(2S)-N-cyclopropyl-N'-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)-N-(3-oxobutyl)butanediamide;hydrochloride

C28H39ClN6O5S — CID 67734284

IUPAC(2S)-N-cyclopropyl-N'-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)-N-(3-oxobutyl)butanediamide;hydrochloride
SMILESCC(=O)CCN(C(=O)[C@H](CC(=O)NCC1CCN(C=NN)CC1)NS(=O)(=O)c1ccc2ccccc2c1)C1CC1.Cl
InChIInChI=1S/C28H38N6O5S.ClH/c1-20(35)10-15-34(24-7-8-24)28(37)26(17-27(36)30-18-21-11-13-33(14-12-21)19-31-29)32-40(38,39)25-9-6-22-4-2-3-5-23(22)16-25;/h2-6,9,16,19,21,24,26,32H,7-8,10-15,17-18,29H2,1H3,(H,30,36);1H/t26-;/m0./s1
InChIKeyOLYVTTPNBKOPRO-SNYZSRNZSA-N
MW607.18 g/mol
LogP2.00
Rot. Bonds13

About (2S)-N-cyclopropyl-N'-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)-N-(3-oxobutyl)butanediamide;hydrochloride

(2S)-N-cyclopropyl-N'-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)-N-(3-oxobutyl)butanediamide;hydrochloride (PubChem CID 67734284) has the molecular formula C28H39ClN6O5S and a molecular weight of 607.18 g/mol. Its IUPAC name is (2S)-N-cyclopropyl-N'-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)-N-(3-oxobutyl)butanediamide;hydrochloride.

Molecular Properties

Compound Name(2S)-N-cyclopropyl-N'-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)-N-(3-oxobutyl)butanediamide;hydrochloride
PubChem CID67734284
Molecular FormulaC28H39ClN6O5S
Molecular Weight607.18 g/mol
Exact Mass606.24
IUPAC Name(2S)-N-cyclopropyl-N'-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)-N-(3-oxobutyl)butanediamide;hydrochloride
SMILESCC(=O)CCN(C(=O)[C@H](CC(=O)NCC1CCN(C=NN)CC1)NS(=O)(=O)c1ccc2ccccc2c1)C1CC1.Cl
InChIInChI=1S/C28H38N6O5S.ClH/c1-20(35)10-15-34(24-7-8-24)28(37)26(17-27(36)30-18-21-11-13-33(14-12-21)19-31-29)32-40(38,39)25-9-6-22-4-2-3-5-23(22)16-25;/h2-6,9,16,19,21,24,26,32H,7-8,10-15,17-18,29H2,1H3,(H,30,36);1H/t26-;/m0./s1
InChIKeyOLYVTTPNBKOPRO-SNYZSRNZSA-N
XLogP2.00
TPSA154.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.18
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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
2-[benzyl-[(2S)-4-[(1-methanehydrazonoylpiperidin-4-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetic acid;hydrochloride
CID 67734236
3-[[[4-[2-aminoethyl(cyclopropyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]methyl]piperidine-1-carboxylic acid;hydrochloride
CID 67734315
3-[cyclopropyl-[(2S)-4-[[4-[(ethoxycarbonylhydrazinylidene)methyl]morpholin-2-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid
CID 172843544
acetic acid;(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-[2-[(2-chloroacetyl)amino]ethyl]-N-cyclopropyl-2-(naphthalen-2-ylsulfonylamino)butanediamide
CID 67734289
acetic acid;2-[[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-[(3-methoxyphenyl)methyl]amino]acetic acid
CID 67734231
(2S)-N'-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-N-cyclopropyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(naphthalen-2-ylsulfonylamino)butanediamide
CID 67734294
acetic acid;(2S)-N-cyclopropyl-N-(cyclopropylcarbamoyl)-N'-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methyl]-N'-methyl-2-(naphthalen-2-ylsulfonylamino)butanediamide
CID 67674293
ethyl 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]acetate;hydrochloride
CID 45261831
4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
CID 19082833
ethyl 2-[butyl-[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetate
CID 10348619
2-[[(2S)-4-[(1-carbamimidoylpiperidin-3-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid
CID 57144067

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropyl-N'-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)-N-(3-oxobutyl)butanediamide;hydrochloride?
The IUPAC name of (2S)-N-cyclopropyl-N'-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)-N-(3-oxobutyl)butanediamide;hydrochloride (CID 67734284) is (2S)-N-cyclopropyl-N'-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)-N-(3-oxobutyl)butanediamide;hydrochloride.
What is the SMILES notation for (2S)-N-cyclopropyl-N'-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)-N-(3-oxobutyl)butanediamide;hydrochloride?
The canonical SMILES for (2S)-N-cyclopropyl-N'-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)-N-(3-oxobutyl)butanediamide;hydrochloride is CC(=O)CCN(C(=O)[C@H](CC(=O)NCC1CCN(C=NN)CC1)NS(=O)(=O)c1ccc2ccccc2c1)C1CC1.Cl.
What is the InChIKey of (2S)-N-cyclopropyl-N'-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)-N-(3-oxobutyl)butanediamide;hydrochloride?
The InChIKey is OLYVTTPNBKOPRO-SNYZSRNZSA-N. The full InChI is InChI=1S/C28H38N6O5S.ClH/c1-20(35)10-15-34(24-7-8-24)28(37)26(17-27(36)30-18-21-11-13-33(14-12-21)19-31-29)32-40(38,39)25-9-6-22-4-2-3-5-23(22)16-25;/h2-6,9,16,19,21,24,26,32H,7-8,10-15,17-18,29H2,1H3,(H,30,36);1H/t26-;/m0./s1.
What are the key properties of (2S)-N-cyclopropyl-N'-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)-N-(3-oxobutyl)butanediamide;hydrochloride?
(2S)-N-cyclopropyl-N'-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)-N-(3-oxobutyl)butanediamide;hydrochloride has a molecular weight of 607.18 g/mol, XLogP of 2.00, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopropyl-N'-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)-N-(3-oxobutyl)butanediamide;hydrochloride is sourced from PubChem (CID 67734284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).