1-[2-[[(2S)-2-amino-3-[4-(sulfanylcarbonylamino)phenyl]propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid

C28H30N4O7S2 — CID 88503902

IUPAC1-[2-[[(2S)-2-amino-3-[4-(sulfanylcarbonylamino)phenyl]propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid
SMILESN[C@@H](Cc1ccc(NC(=O)S)cc1)C(=O)NC(C(=O)N1CCCCC1C(=O)O)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C28H30N4O7S2/c29-22(15-17-8-11-20(12-9-17)30-28(37)40)24(33)31-25(26(34)32-14-4-3-7-23(32)27(35)36)41(38,39)21-13-10-18-5-1-2-6-19(18)16-21/h1-2,5-6,8-13,16,22-23,25H,3-4,7,14-15,29H2,(H,31,33)(H,35,36)(H2,30,37,40)/t22-,23?,25?/m0/s1
InChIKeyKILBTSUDRILGHI-ICXLUZGWSA-N
MW598.70 g/mol
LogP2.55
Rot. Bonds9

About 1-[2-[[(2S)-2-amino-3-[4-(sulfanylcarbonylamino)phenyl]propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid

1-[2-[[(2S)-2-amino-3-[4-(sulfanylcarbonylamino)phenyl]propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid (PubChem CID 88503902) has the molecular formula C28H30N4O7S2 and a molecular weight of 598.70 g/mol. Its IUPAC name is 1-[2-[[(2S)-2-amino-3-[4-(sulfanylcarbonylamino)phenyl]propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[(2S)-2-amino-3-[4-(sulfanylcarbonylamino)phenyl]propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid
PubChem CID88503902
Molecular FormulaC28H30N4O7S2
Molecular Weight598.70 g/mol
Exact Mass598.16
IUPAC Name1-[2-[[(2S)-2-amino-3-[4-(sulfanylcarbonylamino)phenyl]propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid
SMILESN[C@@H](Cc1ccc(NC(=O)S)cc1)C(=O)NC(C(=O)N1CCCCC1C(=O)O)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C28H30N4O7S2/c29-22(15-17-8-11-20(12-9-17)30-28(37)40)24(33)31-25(26(34)32-14-4-3-7-23(32)27(35)36)41(38,39)21-13-10-18-5-1-2-6-19(18)16-21/h1-2,5-6,8-13,16,22-23,25H,3-4,7,14-15,29H2,(H,31,33)(H,35,36)(H2,30,37,40)/t22-,23?,25?/m0/s1
InChIKeyKILBTSUDRILGHI-ICXLUZGWSA-N
XLogP2.55
TPSA175.97 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.70
LogP ≤ 52.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid;hydroiodide
CID 67736449
ethyl 1-[2-[[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-4-carboxylate
CID 67912698
1-[(2S)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoyl]piperidine-2-carboxylic acid
CID 67912511
(2S)-1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-2-carboxylic acid
CID 104984557
(2S)-1-[(2R)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 10433686
(2S)-1-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 175752307
(2R)-1-[(2R)-2-methyl-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 59901710
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 103868722
3-[[[(2S)-2-amino-3-phenylpropanoyl]amino]-naphthalen-2-ylsulfonylmethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylic acid
CID 67736410
2-amino-N-naphthalen-2-yl-3-phenylpropanamide
CID 577793
(2S)-N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]-1-(benzenesulfonyl)piperidine-2-carboxamide
CID 66750764
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpiperidine-2-carboxamide
CID 61163933

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S)-2-amino-3-[4-(sulfanylcarbonylamino)phenyl]propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[(2S)-2-amino-3-[4-(sulfanylcarbonylamino)phenyl]propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid (CID 88503902) is 1-[2-[[(2S)-2-amino-3-[4-(sulfanylcarbonylamino)phenyl]propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[(2S)-2-amino-3-[4-(sulfanylcarbonylamino)phenyl]propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[(2S)-2-amino-3-[4-(sulfanylcarbonylamino)phenyl]propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid is N[C@@H](Cc1ccc(NC(=O)S)cc1)C(=O)NC(C(=O)N1CCCCC1C(=O)O)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 1-[2-[[(2S)-2-amino-3-[4-(sulfanylcarbonylamino)phenyl]propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid?
The InChIKey is KILBTSUDRILGHI-ICXLUZGWSA-N. The full InChI is InChI=1S/C28H30N4O7S2/c29-22(15-17-8-11-20(12-9-17)30-28(37)40)24(33)31-25(26(34)32-14-4-3-7-23(32)27(35)36)41(38,39)21-13-10-18-5-1-2-6-19(18)16-21/h1-2,5-6,8-13,16,22-23,25H,3-4,7,14-15,29H2,(H,31,33)(H,35,36)(H2,30,37,40)/t22-,23?,25?/m0/s1.
What are the key properties of 1-[2-[[(2S)-2-amino-3-[4-(sulfanylcarbonylamino)phenyl]propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid?
1-[2-[[(2S)-2-amino-3-[4-(sulfanylcarbonylamino)phenyl]propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid has a molecular weight of 598.70 g/mol, XLogP of 2.55, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2S)-2-amino-3-[4-(sulfanylcarbonylamino)phenyl]propanoyl]amino]-2-naphthalen-2-ylsulfonylacetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 88503902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).