1-[(2S)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-2-carboxylic acid

C26H25N3O5S — CID 67912511

IUPAC1-[(2S)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-2-carboxylic acid
SMILESN#Cc1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C26H25N3O5S/c27-17-19-10-8-18(9-11-19)15-23(25(30)29-14-4-3-7-24(29)26(31)32)28-35(33,34)22-13-12-20-5-1-2-6-21(20)16-22/h1-2,5-6,8-13,16,23-24,28H,3-4,7,14-15H2,(H,31,32)/t23-,24?/m0/s1
InChIKeyIKNNRRZMGYYLOO-UXMRNZNESA-N
MW491.57 g/mol
LogP3.07
Rot. Bonds7

About 1-[(2S)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-2-carboxylic acid

1-[(2S)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-2-carboxylic acid (PubChem CID 67912511) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is 1-[(2S)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-2-carboxylic acid
PubChem CID67912511
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name1-[(2S)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-2-carboxylic acid
SMILESN#Cc1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C26H25N3O5S/c27-17-19-10-8-18(9-11-19)15-23(25(30)29-14-4-3-7-24(29)26(31)32)28-35(33,34)22-13-12-20-5-1-2-6-21(20)16-22/h1-2,5-6,8-13,16,23-24,28H,3-4,7,14-15H2,(H,31,32)/t23-,24?/m0/s1
InChIKeyIKNNRRZMGYYLOO-UXMRNZNESA-N
XLogP3.07
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54073929
(2S)-3-(4-cyanophenyl)-N-cyclopentyl-N-ethyl-2-(naphthalen-2-ylsulfonylamino)propanamide
CID 54212480
3-(4-cyanophenyl)-N-cyclopentyl-N-methyl-2-(naphthalen-2-ylsulfonylamino)propanamide
CID 19608647
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 54006375
acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 157336132
(2S)-3-(4-cyanophenyl)-2-[[(2S)-4-methyl-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]propanoic acid
CID 67912476
2-[(4-cyanophenyl)methyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid
CID 68507305
(2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid
CID 1491108
N-[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 67570715
1-[(2R)-3-phenyl-2-(propan-2-ylsulfamoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 67652168
(2S)-1-[(2R)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 10433686
(2R)-1-[(2R)-2-methyl-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 59901710

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2S)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-2-carboxylic acid (CID 67912511) is 1-[(2S)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2S)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2S)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-2-carboxylic acid is N#Cc1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2C(=O)O)cc1.
What is the InChIKey of 1-[(2S)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-2-carboxylic acid?
The InChIKey is IKNNRRZMGYYLOO-UXMRNZNESA-N. The full InChI is InChI=1S/C26H25N3O5S/c27-17-19-10-8-18(9-11-19)15-23(25(30)29-14-4-3-7-24(29)26(31)32)28-35(33,34)22-13-12-20-5-1-2-6-21(20)16-22/h1-2,5-6,8-13,16,23-24,28H,3-4,7,14-15H2,(H,31,32)/t23-,24?/m0/s1.
What are the key properties of 1-[(2S)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-2-carboxylic acid?
1-[(2S)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-2-carboxylic acid has a molecular weight of 491.57 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 67912511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).