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

C18H24N10O4S2 — CID 139269249

IUPAC1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESN[C@@H]1CNC[C@@H]1NS(=O)(=O)c1ccc(-c2cnc3cc[nH]c3c2)c(C2NNNN2)c1S(N)(=O)=O
InChIInChI=1S/C18H24N10O4S2/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/h1-6,11,14,18,21-22,24-28H,7-8,19H2,(H2,20,29,30)/t11-,14+/m1/s1
InChIKeyMVULVXSBCMRQRR-RISCZKNCSA-N
MW508.59 g/mol
LogP-2.43
Rot. Bonds6

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

1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (PubChem CID 139269249) has the molecular formula C18H24N10O4S2 and a molecular weight of 508.59 g/mol. Its IUPAC name is 1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
PubChem CID139269249
Molecular FormulaC18H24N10O4S2
Molecular Weight508.59 g/mol
Exact Mass508.14
IUPAC Name1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESN[C@@H]1CNC[C@@H]1NS(=O)(=O)c1ccc(-c2cnc3cc[nH]c3c2)c(C2NNNN2)c1S(N)(=O)=O
InChIInChI=1S/C18H24N10O4S2/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/h1-6,11,14,18,21-22,24-28H,7-8,19H2,(H2,20,29,30)/t11-,14+/m1/s1
InChIKeyMVULVXSBCMRQRR-RISCZKNCSA-N
XLogP-2.43
TPSA221.18 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 5-2.43
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (CID 139269249) is 1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is N[C@@H]1CNC[C@@H]1NS(=O)(=O)c1ccc(-c2cnc3cc[nH]c3c2)c(C2NNNN2)c1S(N)(=O)=O.
What is the InChIKey of 1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The InChIKey is MVULVXSBCMRQRR-RISCZKNCSA-N. The full InChI is InChI=1S/C18H24N10O4S2/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/h1-6,11,14,18,21-22,24-28H,7-8,19H2,(H2,20,29,30)/t11-,14+/m1/s1.
What are the key properties of 1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide has a molecular weight of 508.59 g/mol, XLogP of -2.43, 6 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 139269249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).