(2R)-2-[[4-[4-[2-[5-(benzylcarbamoyl)-1-methyl-6-oxo-3-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid

C31H35N5O6S — CID 68589408

IUPAC(2R)-2-[[4-[4-[2-[5-(benzylcarbamoyl)-1-methyl-6-oxo-3-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)N1CCN(c2ccc(C#Cc3cc(C(=O)NCc4ccccc4)c(=O)n(C)c3)cc2)CC1)C(=O)O
InChIInChI=1S/C31H35N5O6S/c1-22(2)28(31(39)40)33-43(41,42)36-17-15-35(16-18-36)26-13-11-23(12-14-26)9-10-25-19-27(30(38)34(3)21-25)29(37)32-20-24-7-5-4-6-8-24/h4-8,11-14,19,21-22,28,33H,15-18,20H2,1-3H3,(H,32,37)(H,39,40)/t28-/m1/s1
InChIKeyCDCGHAZIDQIVOV-MUUNZHRXSA-N
MW605.72 g/mol
LogP1.78
Rot. Bonds9

About (2R)-2-[[4-[4-[2-[5-(benzylcarbamoyl)-1-methyl-6-oxo-3-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[4-[4-[2-[5-(benzylcarbamoyl)-1-methyl-6-oxo-3-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 68589408) has the molecular formula C31H35N5O6S and a molecular weight of 605.72 g/mol. Its IUPAC name is (2R)-2-[[4-[4-[2-[5-(benzylcarbamoyl)-1-methyl-6-oxo-3-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[4-[2-[5-(benzylcarbamoyl)-1-methyl-6-oxo-3-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID68589408
Molecular FormulaC31H35N5O6S
Molecular Weight605.72 g/mol
Exact Mass605.23
IUPAC Name(2R)-2-[[4-[4-[2-[5-(benzylcarbamoyl)-1-methyl-6-oxo-3-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)N1CCN(c2ccc(C#Cc3cc(C(=O)NCc4ccccc4)c(=O)n(C)c3)cc2)CC1)C(=O)O
InChIInChI=1S/C31H35N5O6S/c1-22(2)28(31(39)40)33-43(41,42)36-17-15-35(16-18-36)26-13-11-23(12-14-26)9-10-25-19-27(30(38)34(3)21-25)29(37)32-20-24-7-5-4-6-8-24/h4-8,11-14,19,21-22,28,33H,15-18,20H2,1-3H3,(H,32,37)(H,39,40)/t28-/m1/s1
InChIKeyCDCGHAZIDQIVOV-MUUNZHRXSA-N
XLogP1.78
TPSA141.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.72
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-[2-[5-(benzylcarbamoyl)-1-methyl-6-oxo-3-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[4-[4-[2-[5-(benzylcarbamoyl)-1-methyl-6-oxo-3-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid (CID 68589408) is (2R)-2-[[4-[4-[2-[5-(benzylcarbamoyl)-1-methyl-6-oxo-3-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-[4-[2-[5-(benzylcarbamoyl)-1-methyl-6-oxo-3-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-[4-[2-[5-(benzylcarbamoyl)-1-methyl-6-oxo-3-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)N1CCN(c2ccc(C#Cc3cc(C(=O)NCc4ccccc4)c(=O)n(C)c3)cc2)CC1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-[4-[2-[5-(benzylcarbamoyl)-1-methyl-6-oxo-3-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is CDCGHAZIDQIVOV-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H35N5O6S/c1-22(2)28(31(39)40)33-43(41,42)36-17-15-35(16-18-36)26-13-11-23(12-14-26)9-10-25-19-27(30(38)34(3)21-25)29(37)32-20-24-7-5-4-6-8-24/h4-8,11-14,19,21-22,28,33H,15-18,20H2,1-3H3,(H,32,37)(H,39,40)/t28-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-[2-[5-(benzylcarbamoyl)-1-methyl-6-oxo-3-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[4-[4-[2-[5-(benzylcarbamoyl)-1-methyl-6-oxo-3-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 605.72 g/mol, XLogP of 1.78, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[4-[2-[5-(benzylcarbamoyl)-1-methyl-6-oxo-3-pyridinyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 68589408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).