(2S)-5-(cyclohexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid

C23H28N2O5S — CID 127044818

IUPAC(2S)-5-(cyclohexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
SMILESO=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NC1CCCCC1
InChIInChI=1S/C23H28N2O5S/c26-22(24-19-9-5-2-6-10-19)16-15-21(23(27)28)25-31(29,30)20-13-11-18(12-14-20)17-7-3-1-4-8-17/h1,3-4,7-8,11-14,19,21,25H,2,5-6,9-10,15-16H2,(H,24,26)(H,27,28)/t21-/m0/s1
InChIKeyDJDWNBGULWSWLG-NRFANRHFSA-N
MW444.55 g/mol
LogP3.31
Rot. Bonds9

About (2S)-5-(cyclohexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid

(2S)-5-(cyclohexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid (PubChem CID 127044818) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is (2S)-5-(cyclohexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(cyclohexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
PubChem CID127044818
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name(2S)-5-(cyclohexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
SMILESO=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NC1CCCCC1
InChIInChI=1S/C23H28N2O5S/c26-22(24-19-9-5-2-6-10-19)16-15-21(23(27)28)25-31(29,30)20-13-11-18(12-14-20)17-7-3-1-4-8-17/h1,3-4,7-8,11-14,19,21,25H,2,5-6,9-10,15-16H2,(H,24,26)(H,27,28)/t21-/m0/s1
InChIKeyDJDWNBGULWSWLG-NRFANRHFSA-N
XLogP3.31
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-Phenylphenyl)sulfonylamino]pentanedioic acid
CID 644601
BOC-piperidinyl glycine derivative, 32
CID 44143594
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-(3-phenylpropanoylamino)hexanoic acid
CID 513403
(2S)-6-[(2,2-diphenylacetyl)amino]-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 513407
BOC-piperidinyl glycine derivative, 33
CID 44143595
(2R)-2-[(4-phenylphenyl)sulfonylamino]pentanedioic acid
CID 7257957
5-(Benzylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 168276868
5-(Ethylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 168294234
(2R)-2-[[4-[4-(acetamidomethyl)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 57398991
(2S)-5-anilino-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 59910477
(2S)-5-amino-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid
CID 59910497
(2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-[(2-phenylacetyl)amino]hexanoic acid
CID 513402

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(cyclohexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The IUPAC name of (2S)-5-(cyclohexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid (CID 127044818) is (2S)-5-(cyclohexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-(cyclohexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The canonical SMILES for (2S)-5-(cyclohexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid is O=C(CC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)NC1CCCCC1.
What is the InChIKey of (2S)-5-(cyclohexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
The InChIKey is DJDWNBGULWSWLG-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28N2O5S/c26-22(24-19-9-5-2-6-10-19)16-15-21(23(27)28)25-31(29,30)20-13-11-18(12-14-20)17-7-3-1-4-8-17/h1,3-4,7-8,11-14,19,21,25H,2,5-6,9-10,15-16H2,(H,24,26)(H,27,28)/t21-/m0/s1.
What are the key properties of (2S)-5-(cyclohexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid?
(2S)-5-(cyclohexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid has a molecular weight of 444.55 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(cyclohexylamino)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]pentanoic acid is sourced from PubChem (CID 127044818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).