2-[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]amino]ethyl]amino]ethylamino]acetic acid

C17H23N7O6S2 — CID 70828588

IUPAC2-[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]amino]ethyl]amino]ethylamino]acetic acid
SMILESNS(=O)(=O)c1nnc(NC(=O)[C@H](Cc2ccccc2)NC(=O)CNCCNCC(=O)O)s1
InChIInChI=1S/C17H23N7O6S2/c18-32(29,30)17-24-23-16(31-17)22-15(28)12(8-11-4-2-1-3-5-11)21-13(25)9-19-6-7-20-10-14(26)27/h1-5,12,19-20H,6-10H2,(H,21,25)(H,26,27)(H2,18,29,30)(H,22,23,28)/t12-/m0/s1
InChIKeySVLHKTGADNWVMB-LBPRGKRZSA-N
MW485.55 g/mol
LogP-1.88
Rot. Bonds13

About 2-[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]amino]ethyl]amino]ethylamino]acetic acid

2-[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]amino]ethyl]amino]ethylamino]acetic acid (PubChem CID 70828588) has the molecular formula C17H23N7O6S2 and a molecular weight of 485.55 g/mol. Its IUPAC name is 2-[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]amino]ethyl]amino]ethylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]amino]ethyl]amino]ethylamino]acetic acid
PubChem CID70828588
Molecular FormulaC17H23N7O6S2
Molecular Weight485.55 g/mol
Exact Mass485.12
IUPAC Name2-[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]amino]ethyl]amino]ethylamino]acetic acid
SMILESNS(=O)(=O)c1nnc(NC(=O)[C@H](Cc2ccccc2)NC(=O)CNCCNCC(=O)O)s1
InChIInChI=1S/C17H23N7O6S2/c18-32(29,30)17-24-23-16(31-17)22-15(28)12(8-11-4-2-1-3-5-11)21-13(25)9-19-6-7-20-10-14(26)27/h1-5,12,19-20H,6-10H2,(H,21,25)(H,26,27)(H2,18,29,30)(H,22,23,28)/t12-/m0/s1
InChIKeySVLHKTGADNWVMB-LBPRGKRZSA-N
XLogP-1.88
TPSA205.50 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 5-1.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2,2-diamino-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
CID 130452184
2-[(2-bromophenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 5008669
3-[(2S)-2-amino-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid
CID 130431642
3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]indole-1-carboxylic acid
CID 130431682
2-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanedioic acid
CID 71341876
N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 42757673
2-(butylcarbamoylamino)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 42757921
3,3-dimethyl-N-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]butanamide
CID 93100124
2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 6992441
N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 3959448
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 3631473
2-[(3-ethylphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 3506200

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]amino]ethyl]amino]ethylamino]acetic acid?
The IUPAC name of 2-[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]amino]ethyl]amino]ethylamino]acetic acid (CID 70828588) is 2-[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]amino]ethyl]amino]ethylamino]acetic acid.
What is the SMILES notation for 2-[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]amino]ethyl]amino]ethylamino]acetic acid?
The canonical SMILES for 2-[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]amino]ethyl]amino]ethylamino]acetic acid is NS(=O)(=O)c1nnc(NC(=O)[C@H](Cc2ccccc2)NC(=O)CNCCNCC(=O)O)s1.
What is the InChIKey of 2-[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]amino]ethyl]amino]ethylamino]acetic acid?
The InChIKey is SVLHKTGADNWVMB-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N7O6S2/c18-32(29,30)17-24-23-16(31-17)22-15(28)12(8-11-4-2-1-3-5-11)21-13(25)9-19-6-7-20-10-14(26)27/h1-5,12,19-20H,6-10H2,(H,21,25)(H,26,27)(H2,18,29,30)(H,22,23,28)/t12-/m0/s1.
What are the key properties of 2-[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]amino]ethyl]amino]ethylamino]acetic acid?
2-[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]amino]ethyl]amino]ethylamino]acetic acid has a molecular weight of 485.55 g/mol, XLogP of -1.88, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]amino]ethyl]amino]ethylamino]acetic acid is sourced from PubChem (CID 70828588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).