1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1,3,8-triazaspiro[4.5]dec-2-en-8-yl)-3-(3,4,5-triaza-1-azonia-2-azanidacyclopent-4-en-1-yl)benzene-1,2-disulfonamide

C16H28N12O5S2 — CID 163873327

IUPAC1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1,3,8-triazaspiro[4.5]dec-2-en-8-yl)-3-(3,4,5-triaza-1-azonia-2-azanidacyclopent-4-en-1-yl)benzene-1,2-disulfonamide
SMILESNC[C@@H](O)CNS(=O)(=O)c1ccc(N2CCC3(CC2)CN=C(N)N3)c([NH+]2N=NN[N-]2)c1S(N)(=O)=O
InChIInChI=1S/C16H28N12O5S2/c17-7-10(29)8-21-35(32,33)12-2-1-11(13(14(12)34(19,30)31)28-25-23-24-26-28)27-5-3-16(4-6-27)9-20-15(18)22-16/h1-2,10,21,28-29H,3-9,17H2,(H6-,18,19,20,22,23,24,25,26,30,31)/t10-/m1/s1
InChIKeyPMSGJNXYZQBRIF-SNVBAGLBSA-N
MW532.61 g/mol
LogP-4.21
Rot. Bonds8

About 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1,3,8-triazaspiro[4.5]dec-2-en-8-yl)-3-(3,4,5-triaza-1-azonia-2-azanidacyclopent-4-en-1-yl)benzene-1,2-disulfonamide

1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1,3,8-triazaspiro[4.5]dec-2-en-8-yl)-3-(3,4,5-triaza-1-azonia-2-azanidacyclopent-4-en-1-yl)benzene-1,2-disulfonamide (PubChem CID 163873327) has the molecular formula C16H28N12O5S2 and a molecular weight of 532.61 g/mol. Its IUPAC name is 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1,3,8-triazaspiro[4.5]dec-2-en-8-yl)-3-(3,4,5-triaza-1-azonia-2-azanidacyclopent-4-en-1-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1,3,8-triazaspiro[4.5]dec-2-en-8-yl)-3-(3,4,5-triaza-1-azonia-2-azanidacyclopent-4-en-1-yl)benzene-1,2-disulfonamide
PubChem CID163873327
Molecular FormulaC16H28N12O5S2
Molecular Weight532.61 g/mol
Exact Mass532.17
IUPAC Name1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1,3,8-triazaspiro[4.5]dec-2-en-8-yl)-3-(3,4,5-triaza-1-azonia-2-azanidacyclopent-4-en-1-yl)benzene-1,2-disulfonamide
SMILESNC[C@@H](O)CNS(=O)(=O)c1ccc(N2CCC3(CC2)CN=C(N)N3)c([NH+]2N=NN[N-]2)c1S(N)(=O)=O
InChIInChI=1S/C16H28N12O5S2/c17-7-10(29)8-21-35(32,33)12-2-1-11(13(14(12)34(19,30)31)28-25-23-24-26-28)27-5-3-16(4-6-27)9-20-15(18)22-16/h1-2,10,21,28-29H,3-9,17H2,(H6-,18,19,20,22,23,24,25,26,30,31)/t10-/m1/s1
InChIKeyPMSGJNXYZQBRIF-SNVBAGLBSA-N
XLogP-4.21
TPSA261.52 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 5-4.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1,3,8-triazaspiro[4.5]dec-2-en-8-yl)-3-(3,4,5-triaza-1-azonia-2-azanidacyclopent-4-en-1-yl)benzene-1,2-disulfonamide with MolForge

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Related Compounds

1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(aminomethyl)-4-methylpiperidin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 137437578
1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089369
4-[4-(2-aminoacetyl)piperazin-1-yl]-1-N-(3-amino-2-hydroxypropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 137424844
4-[4-(1-aminoethyl)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089608
1-N-(3-amino-2-hydroxypropyl)-4-[4-(3-hydroxypropyl)piperazin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 137437540
1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[3-(aminomethyl)-2,5-dihydropyrrol-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 137424860
1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(4-imidazol-1-ylpiperidin-1-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089273
1-N-(3-amino-2-hydroxypropyl)-4-(4-imidazol-1-ylpiperidin-1-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089275
4-[3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 142520161
1-N-[(2R)-3-amino-2-hydroxypropyl]-4-imidazol-1-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 138740473
1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1-methylbenzimidazol-4-yl)-3-(3H-1,2,4-triazol-5-yl)benzene-1,2-disulfonamide
CID 149120969
1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 155089367

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1,3,8-triazaspiro[4.5]dec-2-en-8-yl)-3-(3,4,5-triaza-1-azonia-2-azanidacyclopent-4-en-1-yl)benzene-1,2-disulfonamide?
The IUPAC name of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1,3,8-triazaspiro[4.5]dec-2-en-8-yl)-3-(3,4,5-triaza-1-azonia-2-azanidacyclopent-4-en-1-yl)benzene-1,2-disulfonamide (CID 163873327) is 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1,3,8-triazaspiro[4.5]dec-2-en-8-yl)-3-(3,4,5-triaza-1-azonia-2-azanidacyclopent-4-en-1-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1,3,8-triazaspiro[4.5]dec-2-en-8-yl)-3-(3,4,5-triaza-1-azonia-2-azanidacyclopent-4-en-1-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1,3,8-triazaspiro[4.5]dec-2-en-8-yl)-3-(3,4,5-triaza-1-azonia-2-azanidacyclopent-4-en-1-yl)benzene-1,2-disulfonamide is NC[C@@H](O)CNS(=O)(=O)c1ccc(N2CCC3(CC2)CN=C(N)N3)c([NH+]2N=NN[N-]2)c1S(N)(=O)=O.
What is the InChIKey of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1,3,8-triazaspiro[4.5]dec-2-en-8-yl)-3-(3,4,5-triaza-1-azonia-2-azanidacyclopent-4-en-1-yl)benzene-1,2-disulfonamide?
The InChIKey is PMSGJNXYZQBRIF-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H28N12O5S2/c17-7-10(29)8-21-35(32,33)12-2-1-11(13(14(12)34(19,30)31)28-25-23-24-26-28)27-5-3-16(4-6-27)9-20-15(18)22-16/h1-2,10,21,28-29H,3-9,17H2,(H6-,18,19,20,22,23,24,25,26,30,31)/t10-/m1/s1.
What are the key properties of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1,3,8-triazaspiro[4.5]dec-2-en-8-yl)-3-(3,4,5-triaza-1-azonia-2-azanidacyclopent-4-en-1-yl)benzene-1,2-disulfonamide?
1-N-[(2R)-3-amino-2-hydroxypropyl]-4-(2-amino-1,3,8-triazaspiro[4.5]dec-2-en-8-yl)-3-(3,4,5-triaza-1-azonia-2-azanidacyclopent-4-en-1-yl)benzene-1,2-disulfonamide has a molecular weight of 532.61 g/mol, XLogP of -4.21, 8 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]-4-(2-amino-1,3,8-triazaspiro[4.5]dec-2-en-8-yl)-3-(3,4,5-triaza-1-azonia-2-azanidacyclopent-4-en-1-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 163873327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).