(2R)-2-amino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-hydroxypropanamide

C18H23N9O6S2 — CID 135311893

IUPAC(2R)-2-amino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-hydroxypropanamide
SMILESNCCNS(=O)(=O)c1ccc(-c2cccc(NC(=O)[C@H](N)CO)c2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C18H23N9O6S2/c19-6-7-22-35(32,33)14-5-4-12(15(16(14)34(21,30)31)17-24-26-27-25-17)10-2-1-3-11(8-10)23-18(29)13(20)9-28/h1-5,8,13,22,28H,6-7,9,19-20H2,(H,23,29)(H2,21,30,31)(H,24,25,26,27)/t13-/m1/s1
InChIKeyGXXINTLQYNYOCT-CYBMUJFWSA-N
MW525.57 g/mol
LogP-2.32
Rot. Bonds10

About (2R)-2-amino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-hydroxypropanamide

(2R)-2-amino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-hydroxypropanamide (PubChem CID 135311893) has the molecular formula C18H23N9O6S2 and a molecular weight of 525.57 g/mol. Its IUPAC name is (2R)-2-amino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-hydroxypropanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-hydroxypropanamide
PubChem CID135311893
Molecular FormulaC18H23N9O6S2
Molecular Weight525.57 g/mol
Exact Mass525.12
IUPAC Name(2R)-2-amino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-hydroxypropanamide
SMILESNCCNS(=O)(=O)c1ccc(-c2cccc(NC(=O)[C@H](N)CO)c2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C18H23N9O6S2/c19-6-7-22-35(32,33)14-5-4-12(15(16(14)34(21,30)31)17-24-26-27-25-17)10-2-1-3-11(8-10)23-18(29)13(20)9-28/h1-5,8,13,22,28H,6-7,9,19-20H2,(H,23,29)(H2,21,30,31)(H,24,25,26,27)/t13-/m1/s1
InChIKeyGXXINTLQYNYOCT-CYBMUJFWSA-N
XLogP-2.32
TPSA262.16 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 5-2.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Related Compounds

(2S)-2,3-diamino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoylphenyl]-2-(2H-tetrazol-5-yl)phenyl]propanamide
CID 175186752
2-amino-N-[3-[4-(2-aminoethylsulfonyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]acetamide
CID 135150032
4-[2-(2-aminoethylamino)-4-pyridinyl]-1-N-(2-hydroxyethyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311300
1-N-(2-aminoethyl)-4-[2-(aminomethyl)-1,3-benzothiazol-5-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311115
1-N-(2-amino-3-hydroxypropyl)-4-(1H-benzimidazol-4-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311152
1-N-[(2S)-1-amino-3-hydroxypropan-2-yl]-4-(2-amino-4-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310773
1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-4-(6-amino-2-pyridinyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311380
4-(2-amino-1H-benzimidazol-4-yl)-1-N-[(2R)-2,3-diaminopropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311053
1-N-(2,3-diaminopropyl)-4-imidazo[1,2-a]pyridin-8-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310687
3-amino-2-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]propanamide
CID 55104793
(2S)-2-amino-3-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]butanamide
CID 61178824
4-[3-[[4-(aminomethyl)-1,3-thiazol-2-yl]amino]phenyl]-1-N-pyrrolidin-3-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135311867

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-hydroxypropanamide?
The IUPAC name of (2R)-2-amino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-hydroxypropanamide (CID 135311893) is (2R)-2-amino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-hydroxypropanamide.
What is the SMILES notation for (2R)-2-amino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-hydroxypropanamide?
The canonical SMILES for (2R)-2-amino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-hydroxypropanamide is NCCNS(=O)(=O)c1ccc(-c2cccc(NC(=O)[C@H](N)CO)c2)c(-c2nn[nH]n2)c1S(N)(=O)=O.
What is the InChIKey of (2R)-2-amino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-hydroxypropanamide?
The InChIKey is GXXINTLQYNYOCT-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23N9O6S2/c19-6-7-22-35(32,33)14-5-4-12(15(16(14)34(21,30)31)17-24-26-27-25-17)10-2-1-3-11(8-10)23-18(29)13(20)9-28/h1-5,8,13,22,28H,6-7,9,19-20H2,(H,23,29)(H2,21,30,31)(H,24,25,26,27)/t13-/m1/s1.
What are the key properties of (2R)-2-amino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-hydroxypropanamide?
(2R)-2-amino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-hydroxypropanamide has a molecular weight of 525.57 g/mol, XLogP of -2.32, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[3-[4-(2-aminoethylsulfamoyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-hydroxypropanamide is sourced from PubChem (CID 135311893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).