2-[cyclopropyl-[4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetic acid;hydrochloride

C23H33ClN6O7 — CID 67746208

IUPAC2-[cyclopropyl-[4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetic acid;hydrochloride
SMILESCl.NN=CN1CCO[C@@H](CNC(=O)CC(NC(=O)OCc2ccccc2)C(=O)N(CC(=O)O)C2CC2)C1
InChIInChI=1S/C23H32N6O7.ClH/c24-26-15-28-8-9-35-18(12-28)11-25-20(30)10-19(22(33)29(13-21(31)32)17-6-7-17)27-23(34)36-14-16-4-2-1-3-5-16;/h1-5,15,17-19H,6-14,24H2,(H,25,30)(H,27,34)(H,31,32);1H/t18-,19?;/m0./s1
InChIKeyMMKHHLHLWHUCGJ-HMEPSURWSA-N
MW541.01 g/mol
LogP-0.11
Rot. Bonds12

About 2-[cyclopropyl-[4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetic acid;hydrochloride

2-[cyclopropyl-[4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetic acid;hydrochloride (PubChem CID 67746208) has the molecular formula C23H33ClN6O7 and a molecular weight of 541.01 g/mol. Its IUPAC name is 2-[cyclopropyl-[4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[cyclopropyl-[4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetic acid;hydrochloride
PubChem CID67746208
Molecular FormulaC23H33ClN6O7
Molecular Weight541.01 g/mol
Exact Mass540.21
IUPAC Name2-[cyclopropyl-[4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetic acid;hydrochloride
SMILESCl.NN=CN1CCO[C@@H](CNC(=O)CC(NC(=O)OCc2ccccc2)C(=O)N(CC(=O)O)C2CC2)C1
InChIInChI=1S/C23H32N6O7.ClH/c24-26-15-28-8-9-35-18(12-28)11-25-20(30)10-19(22(33)29(13-21(31)32)17-6-7-17)27-23(34)36-14-16-4-2-1-3-5-16;/h1-5,15,17-19H,6-14,24H2,(H,25,30)(H,27,34)(H,31,32);1H/t18-,19?;/m0./s1
InChIKeyMMKHHLHLWHUCGJ-HMEPSURWSA-N
XLogP-0.11
TPSA175.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.01
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

ethyl 3-[cyclopropyl-[(2S)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 54464423
2-[cyclopropyl-[(2S)-2-(furan-2-ylmethylcarbamoylamino)-4-[[(3S)-1-methanehydrazonoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]amino]acetic acid;hydrochloride
CID 67746326
methyl 2-[[1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid
CID 67734271
3-[cyclopropyl-[(2S)-4-[[4-[(ethoxycarbonylhydrazinylidene)methyl]morpholin-2-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid
CID 172843544
2-[benzyl-[(2S)-4-[(1-methanehydrazonoylpiperidin-4-yl)methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]acetic acid;hydrochloride
CID 67734236
3-(4-ethylmorpholin-2-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103717728
2-[[(2S)-2-(benzylcarbamoylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid
CID 67746230
2-[[5-[bis(carboxymethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]-(carboxymethyl)amino]acetic acid
CID 134310238
benzyl N-[2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(morpholin-4-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]ethyl]carbamate
CID 67746098
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
benzyl N-[[4-(piperidin-4-ylmethyl)morpholin-2-yl]methyl]carbamate
CID 59510483
benzyl N-[(2R)-1-hydroxy-3-(oxolan-2-yl)propan-2-yl]carbamate
CID 169233311

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[cyclopropyl-[4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetic acid;hydrochloride (CID 67746208) is 2-[cyclopropyl-[4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[cyclopropyl-[4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[cyclopropyl-[4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetic acid;hydrochloride is Cl.NN=CN1CCO[C@@H](CNC(=O)CC(NC(=O)OCc2ccccc2)C(=O)N(CC(=O)O)C2CC2)C1.
What is the InChIKey of 2-[cyclopropyl-[4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetic acid;hydrochloride?
The InChIKey is MMKHHLHLWHUCGJ-HMEPSURWSA-N. The full InChI is InChI=1S/C23H32N6O7.ClH/c24-26-15-28-8-9-35-18(12-28)11-25-20(30)10-19(22(33)29(13-21(31)32)17-6-7-17)27-23(34)36-14-16-4-2-1-3-5-16;/h1-5,15,17-19H,6-14,24H2,(H,25,30)(H,27,34)(H,31,32);1H/t18-,19?;/m0./s1.
What are the key properties of 2-[cyclopropyl-[4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetic acid;hydrochloride?
2-[cyclopropyl-[4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetic acid;hydrochloride has a molecular weight of 541.01 g/mol, XLogP of -0.11, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 67746208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).