sodium (2S,3S)-3-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate

C27H32N3NaO5 — CID 88679471

IUPACsodium (2S,3S)-3-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)[O-])C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.[Na+]
InChIInChI=1S/C27H33N3O5.Na/c1-18(2)17-21(28-25(31)23-24(35-23)27(33)34)26(32)30-15-13-29(14-16-30)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20;/h3-12,18,21-24H,13-17H2,1-2H3,(H,28,31)(H,33,34);/q;+1/p-1/t21-,23-,24-;/m0./s1
InChIKeyJJSRPMLZUUWVJC-CQACOJDZSA-M
MW501.56 g/mol
LogP-2.03
Rot. Bonds9

About sodium (2S,3S)-3-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate

sodium (2S,3S)-3-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate (PubChem CID 88679471) has the molecular formula C27H32N3NaO5 and a molecular weight of 501.56 g/mol. Its IUPAC name is sodium (2S,3S)-3-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,3S)-3-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
PubChem CID88679471
Molecular FormulaC27H32N3NaO5
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC Namesodium (2S,3S)-3-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)[O-])C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.[Na+]
InChIInChI=1S/C27H33N3O5.Na/c1-18(2)17-21(28-25(31)23-24(35-23)27(33)34)26(32)30-15-13-29(14-16-30)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20;/h3-12,18,21-24H,13-17H2,1-2H3,(H,28,31)(H,33,34);/q;+1/p-1/t21-,23-,24-;/m0./s1
InChIKeyJJSRPMLZUUWVJC-CQACOJDZSA-M
XLogP-2.03
TPSA105.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 5-2.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze sodium (2S,3S)-3-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate with MolForge

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Related Compounds

sodium 3-[[4-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 23711642
[(2S)-1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]urea
CID 31615823
sodium (2S,3S)-3-[[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 23696832
N-[1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide
CID 23388414
sodium (2R,3R)-3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 23711643
(2R,3R)-3-[[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 88678897
trisodium;[[4-[(2S)-2-[[(2S,3S)-3-carboxyoxirane-2-carbonyl]amino]-4-methylpentanoyl]piperazin-1-yl]-phosphonatomethyl]-hydroxyphosphinate
CID 139706888
(2R,3R)-3-[[(2S)-4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 88678737
3-[[4-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 57284051
ethyl 3-[[4-methyl-1-oxo-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 57207049
N-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-methylbutanamide
CID 42698664
(2R,3R)-3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 3069319

Frequently Asked Questions

What is the IUPAC name of sodium (2S,3S)-3-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The IUPAC name of sodium (2S,3S)-3-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate (CID 88679471) is sodium (2S,3S)-3-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for sodium (2S,3S)-3-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The canonical SMILES for sodium (2S,3S)-3-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate is CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)[O-])C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.[Na+].
What is the InChIKey of sodium (2S,3S)-3-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
The InChIKey is JJSRPMLZUUWVJC-CQACOJDZSA-M. The full InChI is InChI=1S/C27H33N3O5.Na/c1-18(2)17-21(28-25(31)23-24(35-23)27(33)34)26(32)30-15-13-29(14-16-30)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20;/h3-12,18,21-24H,13-17H2,1-2H3,(H,28,31)(H,33,34);/q;+1/p-1/t21-,23-,24-;/m0./s1.
What are the key properties of sodium (2S,3S)-3-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate?
sodium (2S,3S)-3-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate has a molecular weight of 501.56 g/mol, XLogP of -2.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3S)-3-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 88679471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).