1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[2-[2-hydroxyethyl(methyl)amino]ethyl-methylamino]benzene-1,2-disulfonamide

C16H31N9O6S2 — CID 137437888

IUPAC1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[2-[2-hydroxyethyl(methyl)amino]ethyl-methylamino]benzene-1,2-disulfonamide
SMILESCN(CCO)CCN(C)c1ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c1C1=NNNN1
InChIInChI=1S/C16H31N9O6S2/c1-24(7-8-26)5-6-25(2)12-3-4-13(33(30,31)19-10-11(27)9-17)15(32(18,28)29)14(12)16-20-22-23-21-16/h3-4,11,19,22-23,26-27H,5-10,17H2,1-2H3,(H,20,21)(H2,18,28,29)/t11-/m1/s1
InChIKeyIBDOVHOCOJNDJI-LLVKDONJSA-N
MW509.62 g/mol
LogP-4.43
Rot. Bonds13

About 1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[2-[2-hydroxyethyl(methyl)amino]ethyl-methylamino]benzene-1,2-disulfonamide

1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[2-[2-hydroxyethyl(methyl)amino]ethyl-methylamino]benzene-1,2-disulfonamide (PubChem CID 137437888) has the molecular formula C16H31N9O6S2 and a molecular weight of 509.62 g/mol. Its IUPAC name is 1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[2-[2-hydroxyethyl(methyl)amino]ethyl-methylamino]benzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[2-[2-hydroxyethyl(methyl)amino]ethyl-methylamino]benzene-1,2-disulfonamide
PubChem CID137437888
Molecular FormulaC16H31N9O6S2
Molecular Weight509.62 g/mol
Exact Mass509.18
IUPAC Name1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[2-[2-hydroxyethyl(methyl)amino]ethyl-methylamino]benzene-1,2-disulfonamide
SMILESCN(CCO)CCN(C)c1ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c1C1=NNNN1
InChIInChI=1S/C16H31N9O6S2/c1-24(7-8-26)5-6-25(2)12-3-4-13(33(30,31)19-10-11(27)9-17)15(32(18,28)29)14(12)16-20-22-23-21-16/h3-4,11,19,22-23,26-27H,5-10,17H2,1-2H3,(H,20,21)(H2,18,28,29)/t11-/m1/s1
InChIKeyIBDOVHOCOJNDJI-LLVKDONJSA-N
XLogP-4.43
TPSA227.74 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 5-4.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze 1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[2-[2-hydroxyethyl(methyl)amino]ethyl-methylamino]benzene-1,2-disulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[2-[2-hydroxyethyl(methyl)amino]ethyl-methylamino]benzene-1,2-disulfonamide?
The IUPAC name of 1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[2-[2-hydroxyethyl(methyl)amino]ethyl-methylamino]benzene-1,2-disulfonamide (CID 137437888) is 1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[2-[2-hydroxyethyl(methyl)amino]ethyl-methylamino]benzene-1,2-disulfonamide.
What is the SMILES notation for 1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[2-[2-hydroxyethyl(methyl)amino]ethyl-methylamino]benzene-1,2-disulfonamide?
The canonical SMILES for 1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[2-[2-hydroxyethyl(methyl)amino]ethyl-methylamino]benzene-1,2-disulfonamide is CN(CCO)CCN(C)c1ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c1C1=NNNN1.
What is the InChIKey of 1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[2-[2-hydroxyethyl(methyl)amino]ethyl-methylamino]benzene-1,2-disulfonamide?
The InChIKey is IBDOVHOCOJNDJI-LLVKDONJSA-N. The full InChI is InChI=1S/C16H31N9O6S2/c1-24(7-8-26)5-6-25(2)12-3-4-13(33(30,31)19-10-11(27)9-17)15(32(18,28)29)14(12)16-20-22-23-21-16/h3-4,11,19,22-23,26-27H,5-10,17H2,1-2H3,(H,20,21)(H2,18,28,29)/t11-/m1/s1.
What are the key properties of 1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[2-[2-hydroxyethyl(methyl)amino]ethyl-methylamino]benzene-1,2-disulfonamide?
1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[2-[2-hydroxyethyl(methyl)amino]ethyl-methylamino]benzene-1,2-disulfonamide has a molecular weight of 509.62 g/mol, XLogP of -4.43, 13 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)-4-[2-[2-hydroxyethyl(methyl)amino]ethyl-methylamino]benzene-1,2-disulfonamide is sourced from PubChem (CID 137437888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).