(2S)-2,3-diamino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoylphenyl]-2-(2H-tetrazol-5-yl)phenyl]propanamide

C18H24N10O5S2 — CID 175186752

IUPAC(2S)-2,3-diamino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoylphenyl]-2-(2H-tetrazol-5-yl)phenyl]propanamide
SMILESNCCNS(=O)(=O)c1ccc(-c2cccc(NC(=O)[C@@H](N)CN)c2-c2nn[nH]n2)cc1S(N)(=O)=O
InChIInChI=1S/C18H24N10O5S2/c19-6-7-23-35(32,33)14-5-4-10(8-15(14)34(22,30)31)11-2-1-3-13(24-18(29)12(21)9-20)16(11)17-25-27-28-26-17/h1-5,8,12,23H,6-7,9,19-21H2,(H,24,29)(H2,22,30,31)(H,25,26,27,28)/t12-/m0/s1
InChIKeyLBRPVDSDAZKXDC-LBPRGKRZSA-N
MW524.59 g/mol
LogP-2.36
Rot. Bonds10

About (2S)-2,3-diamino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoylphenyl]-2-(2H-tetrazol-5-yl)phenyl]propanamide

(2S)-2,3-diamino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoylphenyl]-2-(2H-tetrazol-5-yl)phenyl]propanamide (PubChem CID 175186752) has the molecular formula C18H24N10O5S2 and a molecular weight of 524.59 g/mol. Its IUPAC name is (2S)-2,3-diamino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoylphenyl]-2-(2H-tetrazol-5-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2,3-diamino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoylphenyl]-2-(2H-tetrazol-5-yl)phenyl]propanamide
PubChem CID175186752
Molecular FormulaC18H24N10O5S2
Molecular Weight524.59 g/mol
Exact Mass524.14
IUPAC Name(2S)-2,3-diamino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoylphenyl]-2-(2H-tetrazol-5-yl)phenyl]propanamide
SMILESNCCNS(=O)(=O)c1ccc(-c2cccc(NC(=O)[C@@H](N)CN)c2-c2nn[nH]n2)cc1S(N)(=O)=O
InChIInChI=1S/C18H24N10O5S2/c19-6-7-23-35(32,33)14-5-4-10(8-15(14)34(22,30)31)11-2-1-3-13(24-18(29)12(21)9-20)16(11)17-25-27-28-26-17/h1-5,8,12,23H,6-7,9,19-21H2,(H,24,29)(H2,22,30,31)(H,25,26,27,28)/t12-/m0/s1
InChIKeyLBRPVDSDAZKXDC-LBPRGKRZSA-N
XLogP-2.36
TPSA267.95 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 5-2.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R)-2-amino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-hydroxypropanamide
CID 135311893
1-N-(2-aminoethyl)-4-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311115
4-[2-(2-aminoethylamino)-4-pyridinyl]-1-N-(2-hydroxyethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311300
2-(2H-tetrazol-5-yl)-3-[4-(2H-tetrazol-5-yl)phenyl]benzenesulfonamide
CID 122687798
2-amino-N-[3-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]acetamide
CID 135150032
3-[4-(3-aminopropyl)phenyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266200
3-pyridin-4-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 171344422
2-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]propane-1,3-diamine
CID 130230548
3-(1H-indazol-5-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266110
3-quinolin-6-yl-2-(2H-tetrazol-5-yl)benzenesulfonamide
CID 118266312
1-N-(2,3-diaminopropyl)-4-imidazo[1,2-a]pyridin-8-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310687
4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311053

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-diamino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoylphenyl]-2-(2H-tetrazol-5-yl)phenyl]propanamide?
The IUPAC name of (2S)-2,3-diamino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoylphenyl]-2-(2H-tetrazol-5-yl)phenyl]propanamide (CID 175186752) is (2S)-2,3-diamino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoylphenyl]-2-(2H-tetrazol-5-yl)phenyl]propanamide.
What is the SMILES notation for (2S)-2,3-diamino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoylphenyl]-2-(2H-tetrazol-5-yl)phenyl]propanamide?
The canonical SMILES for (2S)-2,3-diamino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoylphenyl]-2-(2H-tetrazol-5-yl)phenyl]propanamide is NCCNS(=O)(=O)c1ccc(-c2cccc(NC(=O)[C@@H](N)CN)c2-c2nn[nH]n2)cc1S(N)(=O)=O.
What is the InChIKey of (2S)-2,3-diamino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoylphenyl]-2-(2H-tetrazol-5-yl)phenyl]propanamide?
The InChIKey is LBRPVDSDAZKXDC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24N10O5S2/c19-6-7-23-35(32,33)14-5-4-10(8-15(14)34(22,30)31)11-2-1-3-13(24-18(29)12(21)9-20)16(11)17-25-27-28-26-17/h1-5,8,12,23H,6-7,9,19-21H2,(H,24,29)(H2,22,30,31)(H,25,26,27,28)/t12-/m0/s1.
What are the key properties of (2S)-2,3-diamino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoylphenyl]-2-(2H-tetrazol-5-yl)phenyl]propanamide?
(2S)-2,3-diamino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoylphenyl]-2-(2H-tetrazol-5-yl)phenyl]propanamide has a molecular weight of 524.59 g/mol, XLogP of -2.36, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-diamino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoylphenyl]-2-(2H-tetrazol-5-yl)phenyl]propanamide is sourced from PubChem (CID 175186752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).