1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide

C20H26N10O4S2 — CID 139269248

IUPAC1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESNc1ccc2cccc(-c3ccc(S(=O)(=O)N[C@H]4CNC[C@H]4N)c(S(N)(=O)=O)c3C3NNNN3)c2n1
InChIInChI=1S/C20H26N10O4S2/c21-13-8-24-9-14(13)28-36(33,34)15-6-5-11(12-3-1-2-10-4-7-16(22)25-18(10)12)17(19(15)35(23,31)32)20-26-29-30-27-20/h1-7,13-14,20,24,26-30H,8-9,21H2,(H2,22,25)(H2,23,31,32)/t13-,14+/m1/s1
InChIKeyWALAEBCXSLDRRE-KGLIPLIRSA-N
MW534.63 g/mol
LogP-2.18
Rot. Bonds6

About 1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide

1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (PubChem CID 139269248) has the molecular formula C20H26N10O4S2 and a molecular weight of 534.63 g/mol. Its IUPAC name is 1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
PubChem CID139269248
Molecular FormulaC20H26N10O4S2
Molecular Weight534.63 g/mol
Exact Mass534.16
IUPAC Name1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESNc1ccc2cccc(-c3ccc(S(=O)(=O)N[C@H]4CNC[C@H]4N)c(S(N)(=O)=O)c3C3NNNN3)c2n1
InChIInChI=1S/C20H26N10O4S2/c21-13-8-24-9-14(13)28-36(33,34)15-6-5-11(12-3-1-2-10-4-7-16(22)25-18(10)12)17(19(15)35(23,31)32)20-26-29-30-27-20/h1-7,13-14,20,24,26-30H,8-9,21H2,(H2,22,25)(H2,23,31,32)/t13-,14+/m1/s1
InChIKeyWALAEBCXSLDRRE-KGLIPLIRSA-N
XLogP-2.18
TPSA231.41 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 5-2.18
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (CID 139269248) is 1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is Nc1ccc2cccc(-c3ccc(S(=O)(=O)N[C@H]4CNC[C@H]4N)c(S(N)(=O)=O)c3C3NNNN3)c2n1.
What is the InChIKey of 1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The InChIKey is WALAEBCXSLDRRE-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H26N10O4S2/c21-13-8-24-9-14(13)28-36(33,34)15-6-5-11(12-3-1-2-10-4-7-16(22)25-18(10)12)17(19(15)35(23,31)32)20-26-29-30-27-20/h1-7,13-14,20,24,26-30H,8-9,21H2,(H2,22,25)(H2,23,31,32)/t13-,14+/m1/s1.
What are the key properties of 1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide has a molecular weight of 534.63 g/mol, XLogP of -2.18, 6 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3S,4R)-4-aminopyrrolidin-3-yl]-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 139269248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).