4-[4-(2-aminoacetyl)piperazin-1-yl]-1-N-(3-amino-2-hydroxypropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C16H26N10O6S2 — CID 137424844

IUPAC4-[4-(2-aminoacetyl)piperazin-1-yl]-1-N-(3-amino-2-hydroxypropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNCC(=O)N1CCN(c2ccc(S(=O)(=O)NCC(O)CN)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
InChIInChI=1S/C16H26N10O6S2/c17-7-10(27)9-20-34(31,32)12-2-1-11(25-3-5-26(6-4-25)13(28)8-18)14(15(12)33(19,29)30)16-21-23-24-22-16/h1-2,10,20,27H,3-9,17-18H2,(H2,19,29,30)(H,21,22,23,24)
InChIKeyDMTVWXHBXRTLHT-UHFFFAOYSA-N
MW518.58 g/mol
LogP-4.28
Rot. Bonds9

About 4-[4-(2-aminoacetyl)piperazin-1-yl]-1-N-(3-amino-2-hydroxypropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-[4-(2-aminoacetyl)piperazin-1-yl]-1-N-(3-amino-2-hydroxypropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 137424844) has the molecular formula C16H26N10O6S2 and a molecular weight of 518.58 g/mol. Its IUPAC name is 4-[4-(2-aminoacetyl)piperazin-1-yl]-1-N-(3-amino-2-hydroxypropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name4-[4-(2-aminoacetyl)piperazin-1-yl]-1-N-(3-amino-2-hydroxypropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID137424844
Molecular FormulaC16H26N10O6S2
Molecular Weight518.58 g/mol
Exact Mass518.15
IUPAC Name4-[4-(2-aminoacetyl)piperazin-1-yl]-1-N-(3-amino-2-hydroxypropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNCC(=O)N1CCN(c2ccc(S(=O)(=O)NCC(O)CN)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
InChIInChI=1S/C16H26N10O6S2/c17-7-10(27)9-20-34(31,32)12-2-1-11(25-3-5-26(6-4-25)13(28)8-18)14(15(12)33(19,29)30)16-21-23-24-22-16/h1-2,10,20,27H,3-9,17-18H2,(H2,19,29,30)(H,21,22,23,24)
InChIKeyDMTVWXHBXRTLHT-UHFFFAOYSA-N
XLogP-4.28
TPSA256.61 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 5-4.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

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
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
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-(3-amino-2-hydroxypropyl)-4-(4-imidazol-1-ylpiperidin-1-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089275
1-N-[(2R)-3-amino-2-hydroxypropyl]-4-imidazol-1-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 138740473
4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-(1-aminopropan-2-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 137424906
4-[4-(2-aminoethyl)piperidin-1-yl]-1-N-[(2R)-1-amino-3-hydroxypropan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 155089344
1-N-cyclopentyl-4-[2-(hydroxymethyl)morpholin-4-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 157476213
1-N-(2-aminoethyl)-4-(6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-8-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 139310500
1-N-(2,3-diaminopropyl)-4-imidazo[1,2-a]pyridin-8-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
CID 135310687
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoacetyl)piperazin-1-yl]-1-N-(3-amino-2-hydroxypropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 4-[4-(2-aminoacetyl)piperazin-1-yl]-1-N-(3-amino-2-hydroxypropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 137424844) is 4-[4-(2-aminoacetyl)piperazin-1-yl]-1-N-(3-amino-2-hydroxypropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 4-[4-(2-aminoacetyl)piperazin-1-yl]-1-N-(3-amino-2-hydroxypropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 4-[4-(2-aminoacetyl)piperazin-1-yl]-1-N-(3-amino-2-hydroxypropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NCC(=O)N1CCN(c2ccc(S(=O)(=O)NCC(O)CN)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1.
What is the InChIKey of 4-[4-(2-aminoacetyl)piperazin-1-yl]-1-N-(3-amino-2-hydroxypropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is DMTVWXHBXRTLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N10O6S2/c17-7-10(27)9-20-34(31,32)12-2-1-11(25-3-5-26(6-4-25)13(28)8-18)14(15(12)33(19,29)30)16-21-23-24-22-16/h1-2,10,20,27H,3-9,17-18H2,(H2,19,29,30)(H,21,22,23,24).
What are the key properties of 4-[4-(2-aminoacetyl)piperazin-1-yl]-1-N-(3-amino-2-hydroxypropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
4-[4-(2-aminoacetyl)piperazin-1-yl]-1-N-(3-amino-2-hydroxypropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 518.58 g/mol, XLogP of -4.28, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoacetyl)piperazin-1-yl]-1-N-(3-amino-2-hydroxypropyl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 137424844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).