1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(3-aminopropyl)piperidin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide

C18H33N9O5S2 — CID 137437759

IUPAC1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(3-aminopropyl)piperidin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNCCCC1CCN(c2ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c2C2=NNNN2)CC1
InChIInChI=1S/C18H33N9O5S2/c19-7-1-2-12-5-8-27(9-6-12)14-3-4-15(34(31,32)22-11-13(28)10-20)17(33(21,29)30)16(14)18-23-25-26-24-18/h3-4,12-13,22,25-26,28H,1-2,5-11,19-20H2,(H,23,24)(H2,21,29,30)/t13-/m1/s1
InChIKeySZDHQFHFECZVNO-CYBMUJFWSA-N
MW519.65 g/mol
LogP-2.84
Rot. Bonds11

About 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(3-aminopropyl)piperidin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide

1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(3-aminopropyl)piperidin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 137437759) has the molecular formula C18H33N9O5S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(3-aminopropyl)piperidin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(3-aminopropyl)piperidin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID137437759
Molecular FormulaC18H33N9O5S2
Molecular Weight519.65 g/mol
Exact Mass519.20
IUPAC Name1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(3-aminopropyl)piperidin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESNCCCC1CCN(c2ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c2C2=NNNN2)CC1
InChIInChI=1S/C18H33N9O5S2/c19-7-1-2-12-5-8-27(9-6-12)14-3-4-15(34(31,32)22-11-13(28)10-20)17(33(21,29)30)16(14)18-23-25-26-24-18/h3-4,12-13,22,25-26,28H,1-2,5-11,19-20H2,(H,23,24)(H2,21,29,30)/t13-/m1/s1
InChIKeySZDHQFHFECZVNO-CYBMUJFWSA-N
XLogP-2.84
TPSA230.29 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 5-2.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(3-aminopropyl)piperidin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(3-aminopropyl)piperidin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 137437759) is 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(3-aminopropyl)piperidin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(3-aminopropyl)piperidin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(3-aminopropyl)piperidin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide is NCCCC1CCN(c2ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c2C2=NNNN2)CC1.
What is the InChIKey of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(3-aminopropyl)piperidin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is SZDHQFHFECZVNO-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H33N9O5S2/c19-7-1-2-12-5-8-27(9-6-12)14-3-4-15(34(31,32)22-11-13(28)10-20)17(33(21,29)30)16(14)18-23-25-26-24-18/h3-4,12-13,22,25-26,28H,1-2,5-11,19-20H2,(H,23,24)(H2,21,29,30)/t13-/m1/s1.
What are the key properties of 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(3-aminopropyl)piperidin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide?
1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(3-aminopropyl)piperidin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 519.65 g/mol, XLogP of -2.84, 11 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2R)-3-amino-2-hydroxypropyl]-4-[4-(3-aminopropyl)piperidin-1-yl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 137437759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).