2-[cyclopropyl-[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxo-2-(pentanoylamino)butanoyl]amino]acetic acid;hydrochloride

C21H37ClN6O5 — CID 67746119

IUPAC2-[cyclopropyl-[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxo-2-(pentanoylamino)butanoyl]amino]acetic acid;hydrochloride
SMILESCCCCC(=O)N[C@@H](CC(=O)NC[C@@H]1CCCN(C=NN)C1)C(=O)N(CC(=O)O)C1CC1.Cl
InChIInChI=1S/C21H36N6O5.ClH/c1-2-3-6-18(28)25-17(21(32)27(13-20(30)31)16-7-8-16)10-19(29)23-11-15-5-4-9-26(12-15)14-24-22;/h14-17H,2-13,22H2,1H3,(H,23,29)(H,25,28)(H,30,31);1H/t15-,17-;/m0./s1
InChIKeyACNXFVRJEVKZAB-NBLXOJGSSA-N
MW489.02 g/mol
LogP0.28
Rot. Bonds13

About 2-[cyclopropyl-[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxo-2-(pentanoylamino)butanoyl]amino]acetic acid;hydrochloride

2-[cyclopropyl-[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxo-2-(pentanoylamino)butanoyl]amino]acetic acid;hydrochloride (PubChem CID 67746119) has the molecular formula C21H37ClN6O5 and a molecular weight of 489.02 g/mol. Its IUPAC name is 2-[cyclopropyl-[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxo-2-(pentanoylamino)butanoyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[cyclopropyl-[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxo-2-(pentanoylamino)butanoyl]amino]acetic acid;hydrochloride
PubChem CID67746119
Molecular FormulaC21H37ClN6O5
Molecular Weight489.02 g/mol
Exact Mass488.25
IUPAC Name2-[cyclopropyl-[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxo-2-(pentanoylamino)butanoyl]amino]acetic acid;hydrochloride
SMILESCCCCC(=O)N[C@@H](CC(=O)NC[C@@H]1CCCN(C=NN)C1)C(=O)N(CC(=O)O)C1CC1.Cl
InChIInChI=1S/C21H36N6O5.ClH/c1-2-3-6-18(28)25-17(21(32)27(13-20(30)31)16-7-8-16)10-19(29)23-11-15-5-4-9-26(12-15)14-24-22;/h14-17H,2-13,22H2,1H3,(H,23,29)(H,25,28)(H,30,31);1H/t15-,17-;/m0./s1
InChIKeyACNXFVRJEVKZAB-NBLXOJGSSA-N
XLogP0.28
TPSA157.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 50.28
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

2-[cyclopropyl-[(2S)-2-(furan-2-ylmethylcarbamoylamino)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]amino]acetic acid;hydrochloride
CID 67746326
2-[cyclopropyl-[4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetic acid;hydrochloride
CID 67746208
2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxo-2-(pentanoylamino)butanoyl]-cyclopropylamino]acetic acid
CID 67746114
3-[[(2S)-2-(butylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]propanoic acid
CID 67746314
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
2-[[(2S)-2-benzamido-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid
CID 67746073
2-[[(2S)-2-(benzylcarbamoylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid
CID 67746230
2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-2-(hexanoylamino)-4-oxobutanoyl]-cyclopropylamino]acetic acid
CID 67746288
2-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid
CID 70049996
tert-butyl (3S)-4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-(pentanoylamino)butanoate
CID 70077705
(2S)-N-cyclopropyl-N'-[(1-methanehydrazonoylpiperidin-4-yl)methyl]-2-(naphthalen-2-ylsulfonylamino)-N-(3-oxobutyl)butanediamide;hydrochloride
CID 67734284
3-[[[4-[2-aminoethyl(cyclopropyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]methyl]piperidine-1-carboxylic acid;hydrochloride
CID 67734315

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxo-2-(pentanoylamino)butanoyl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[cyclopropyl-[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxo-2-(pentanoylamino)butanoyl]amino]acetic acid;hydrochloride (CID 67746119) is 2-[cyclopropyl-[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxo-2-(pentanoylamino)butanoyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[cyclopropyl-[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxo-2-(pentanoylamino)butanoyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[cyclopropyl-[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxo-2-(pentanoylamino)butanoyl]amino]acetic acid;hydrochloride is CCCCC(=O)N[C@@H](CC(=O)NC[C@@H]1CCCN(C=NN)C1)C(=O)N(CC(=O)O)C1CC1.Cl.
What is the InChIKey of 2-[cyclopropyl-[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxo-2-(pentanoylamino)butanoyl]amino]acetic acid;hydrochloride?
The InChIKey is ACNXFVRJEVKZAB-NBLXOJGSSA-N. The full InChI is InChI=1S/C21H36N6O5.ClH/c1-2-3-6-18(28)25-17(21(32)27(13-20(30)31)16-7-8-16)10-19(29)23-11-15-5-4-9-26(12-15)14-24-22;/h14-17H,2-13,22H2,1H3,(H,23,29)(H,25,28)(H,30,31);1H/t15-,17-;/m0./s1.
What are the key properties of 2-[cyclopropyl-[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxo-2-(pentanoylamino)butanoyl]amino]acetic acid;hydrochloride?
2-[cyclopropyl-[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxo-2-(pentanoylamino)butanoyl]amino]acetic acid;hydrochloride has a molecular weight of 489.02 g/mol, XLogP of 0.28, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxo-2-(pentanoylamino)butanoyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 67746119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).