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

C17H24N10O4S2 — CID 139269273

IUPAC1-N-[(2S)-2,3-diaminopropyl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESNC[C@H](N)CNS(=O)(=O)c1ccc(-c2cnc3cc[nH]c3c2)c(C2NNNN2)c1S(N)(=O)=O
InChIInChI=1S/C17H24N10O4S2/c18-6-10(19)8-23-33(30,31)14-2-1-11(9-5-13-12(22-7-9)3-4-21-13)15(16(14)32(20,28)29)17-24-26-27-25-17/h1-5,7,10,17,21,23-27H,6,8,18-19H2,(H2,20,28,29)/t10-/m0/s1
InChIKeyYCMNCRKVVUUBKR-JTQLQIEISA-N
MW496.58 g/mol
LogP-2.44
Rot. Bonds8

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

1-N-[(2S)-2,3-diaminopropyl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (PubChem CID 139269273) has the molecular formula C17H24N10O4S2 and a molecular weight of 496.58 g/mol. Its IUPAC name is 1-N-[(2S)-2,3-diaminopropyl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N-[(2S)-2,3-diaminopropyl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
PubChem CID139269273
Molecular FormulaC17H24N10O4S2
Molecular Weight496.58 g/mol
Exact Mass496.14
IUPAC Name1-N-[(2S)-2,3-diaminopropyl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESNC[C@H](N)CNS(=O)(=O)c1ccc(-c2cnc3cc[nH]c3c2)c(C2NNNN2)c1S(N)(=O)=O
InChIInChI=1S/C17H24N10O4S2/c18-6-10(19)8-23-33(30,31)14-2-1-11(9-5-13-12(22-7-9)3-4-21-13)15(16(14)32(20,28)29)17-24-26-27-25-17/h1-5,7,10,17,21,23-27H,6,8,18-19H2,(H2,20,28,29)/t10-/m0/s1
InChIKeyYCMNCRKVVUUBKR-JTQLQIEISA-N
XLogP-2.44
TPSA235.17 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500496.58
LogP ≤ 5-2.44
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S)-2,3-diaminopropyl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 1-N-[(2S)-2,3-diaminopropyl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (CID 139269273) is 1-N-[(2S)-2,3-diaminopropyl]-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-[(2S)-2,3-diaminopropyl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 1-N-[(2S)-2,3-diaminopropyl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is NC[C@H](N)CNS(=O)(=O)c1ccc(-c2cnc3cc[nH]c3c2)c(C2NNNN2)c1S(N)(=O)=O.
What is the InChIKey of 1-N-[(2S)-2,3-diaminopropyl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The InChIKey is YCMNCRKVVUUBKR-JTQLQIEISA-N. The full InChI is InChI=1S/C17H24N10O4S2/c18-6-10(19)8-23-33(30,31)14-2-1-11(9-5-13-12(22-7-9)3-4-21-13)15(16(14)32(20,28)29)17-24-26-27-25-17/h1-5,7,10,17,21,23-27H,6,8,18-19H2,(H2,20,28,29)/t10-/m0/s1.
What are the key properties of 1-N-[(2S)-2,3-diaminopropyl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
1-N-[(2S)-2,3-diaminopropyl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide has a molecular weight of 496.58 g/mol, XLogP of -2.44, 8 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S)-2,3-diaminopropyl]-4-(1H-pyrrolo[3,2-b]pyridin-6-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 139269273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).