1-N-[(3R,4S)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C18H20N10O4S2 — CID 135311118

IUPAC1-N-[(3R,4S)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESN[C@H]1CNC[C@H]1NS(=O)(=O)c1ccc(-c2cnc3cc[nH]c3c2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C18H20N10O4S2/c19-11-7-21-8-14(11)26-34(31,32)15-2-1-10(9-5-13-12(23-6-9)3-4-22-13)16(17(15)33(20,29)30)18-24-27-28-25-18/h1-6,11,14,21-22,26H,7-8,19H2,(H2,20,29,30)(H,24,25,27,28)/t11-,14+/m0/s1
InChIKeyNUVVRDXSOKREQQ-SMDDNHRTSA-N
MW504.56 g/mol
LogP-1.37
Rot. Bonds6

About 1-N-[(3R,4S)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

1-N-[(3R,4S)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135311118) has the molecular formula C18H20N10O4S2 and a molecular weight of 504.56 g/mol. Its IUPAC name is 1-N-[(3R,4S)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N-[(3R,4S)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
PubChem CID135311118
Molecular FormulaC18H20N10O4S2
Molecular Weight504.56 g/mol
Exact Mass504.11
IUPAC Name1-N-[(3R,4S)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
SMILESN[C@H]1CNC[C@H]1NS(=O)(=O)c1ccc(-c2cnc3cc[nH]c3c2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C18H20N10O4S2/c19-11-7-21-8-14(11)26-34(31,32)15-2-1-10(9-5-13-12(23-6-9)3-4-22-13)16(17(15)33(20,29)30)18-24-27-28-25-18/h1-6,11,14,21-22,26H,7-8,19H2,(H2,20,29,30)(H,24,25,27,28)/t11-,14+/m0/s1
InChIKeyNUVVRDXSOKREQQ-SMDDNHRTSA-N
XLogP-1.37
TPSA227.52 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 5-1.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(3R,4S)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 1-N-[(3R,4S)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135311118) is 1-N-[(3R,4S)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 1-N-[(3R,4S)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 1-N-[(3R,4S)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is N[C@H]1CNC[C@H]1NS(=O)(=O)c1ccc(-c2cnc3cc[nH]c3c2)c(-c2nn[nH]n2)c1S(N)(=O)=O.
What is the InChIKey of 1-N-[(3R,4S)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
The InChIKey is NUVVRDXSOKREQQ-SMDDNHRTSA-N. The full InChI is InChI=1S/C18H20N10O4S2/c19-11-7-21-8-14(11)26-34(31,32)15-2-1-10(9-5-13-12(23-6-9)3-4-22-13)16(17(15)33(20,29)30)18-24-27-28-25-18/h1-6,11,14,21-22,26H,7-8,19H2,(H2,20,29,30)(H,24,25,27,28)/t11-,14+/m0/s1.
What are the key properties of 1-N-[(3R,4S)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?
1-N-[(3R,4S)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 504.56 g/mol, XLogP of -1.37, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3R,4S)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135311118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).