(2R,4S)-N-[(2S)-5-(4-ethanimidoylphenyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide

C28H38N4O4S — CID 158570305

IUPAC(2R,4S)-N-[(2S)-5-(4-ethanimidoylphenyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide
SMILES[H]/N=C(\C)c1ccc(CCC(=O)[C@H](C)NC(=O)[C@H]2C[C@@H](c3ccccc3)CCN2CCNS(C)(=O)=O)cc1
InChIInChI=1S/C28H38N4O4S/c1-20(29)23-12-9-22(10-13-23)11-14-27(33)21(2)31-28(34)26-19-25(24-7-5-4-6-8-24)15-17-32(26)18-16-30-37(3,35)36/h4-10,12-13,21,25-26,29-30H,11,14-19H2,1-3H3,(H,31,34)/b29-20+/t21-,25-,26+/m0/s1
InChIKeyKOYQBMQXINVZKO-CMRNYASNSA-N
MW526.70 g/mol
LogP2.88
Rot. Bonds12

About (2R,4S)-N-[(2S)-5-(4-ethanimidoylphenyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide

(2R,4S)-N-[(2S)-5-(4-ethanimidoylphenyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide (PubChem CID 158570305) has the molecular formula C28H38N4O4S and a molecular weight of 526.70 g/mol. Its IUPAC name is (2R,4S)-N-[(2S)-5-(4-ethanimidoylphenyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[(2S)-5-(4-ethanimidoylphenyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide
PubChem CID158570305
Molecular FormulaC28H38N4O4S
Molecular Weight526.70 g/mol
Exact Mass526.26
IUPAC Name(2R,4S)-N-[(2S)-5-(4-ethanimidoylphenyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide
SMILES[H]/N=C(\C)c1ccc(CCC(=O)[C@H](C)NC(=O)[C@H]2C[C@@H](c3ccccc3)CCN2CCNS(C)(=O)=O)cc1
InChIInChI=1S/C28H38N4O4S/c1-20(29)23-12-9-22(10-13-23)11-14-27(33)21(2)31-28(34)26-19-25(24-7-5-4-6-8-24)15-17-32(26)18-16-30-37(3,35)36/h4-10,12-13,21,25-26,29-30H,11,14-19H2,1-3H3,(H,31,34)/b29-20+/t21-,25-,26+/m0/s1
InChIKeyKOYQBMQXINVZKO-CMRNYASNSA-N
XLogP2.88
TPSA119.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.70
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[(2S)-5-(4-ethanimidoylphenyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide?
The IUPAC name of (2R,4S)-N-[(2S)-5-(4-ethanimidoylphenyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide (CID 158570305) is (2R,4S)-N-[(2S)-5-(4-ethanimidoylphenyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-N-[(2S)-5-(4-ethanimidoylphenyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide?
The canonical SMILES for (2R,4S)-N-[(2S)-5-(4-ethanimidoylphenyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide is [H]/N=C(\C)c1ccc(CCC(=O)[C@H](C)NC(=O)[C@H]2C[C@@H](c3ccccc3)CCN2CCNS(C)(=O)=O)cc1.
What is the InChIKey of (2R,4S)-N-[(2S)-5-(4-ethanimidoylphenyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide?
The InChIKey is KOYQBMQXINVZKO-CMRNYASNSA-N. The full InChI is InChI=1S/C28H38N4O4S/c1-20(29)23-12-9-22(10-13-23)11-14-27(33)21(2)31-28(34)26-19-25(24-7-5-4-6-8-24)15-17-32(26)18-16-30-37(3,35)36/h4-10,12-13,21,25-26,29-30H,11,14-19H2,1-3H3,(H,31,34)/b29-20+/t21-,25-,26+/m0/s1.
What are the key properties of (2R,4S)-N-[(2S)-5-(4-ethanimidoylphenyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide?
(2R,4S)-N-[(2S)-5-(4-ethanimidoylphenyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide has a molecular weight of 526.70 g/mol, XLogP of 2.88, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[(2S)-5-(4-ethanimidoylphenyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide is sourced from PubChem (CID 158570305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).