[(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-(4-pyridin-3-yltriazol-1-yl)propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate

C22H34N6O7S — CID 155289295

IUPAC[(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-(4-pyridin-3-yltriazol-1-yl)propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate
SMILESCC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OCC(CCCn2cc(-c3cccnc3)nn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H34N6O7S/c1-14(2)9-17(23)22(31)26-36(32,33)35-13-19-21(30)20(29)16(12-34-19)6-4-8-28-11-18(25-27-28)15-5-3-7-24-10-15/h3,5,7,10-11,14,16-17,19-21,29-30H,4,6,8-9,12-13,23H2,1-2H3,(H,26,31)/t16?,17-,19+,20-,21+/m0/s1
InChIKeyADQFJUZJIVRSDT-GDGKFYENSA-N
MW526.62 g/mol
LogP-0.39
Rot. Bonds12

About [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-(4-pyridin-3-yltriazol-1-yl)propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate

[(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-(4-pyridin-3-yltriazol-1-yl)propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate (PubChem CID 155289295) has the molecular formula C22H34N6O7S and a molecular weight of 526.62 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-(4-pyridin-3-yltriazol-1-yl)propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-(4-pyridin-3-yltriazol-1-yl)propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate
PubChem CID155289295
Molecular FormulaC22H34N6O7S
Molecular Weight526.62 g/mol
Exact Mass526.22
IUPAC Name[(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-(4-pyridin-3-yltriazol-1-yl)propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate
SMILESCC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OCC(CCCn2cc(-c3cccnc3)nn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H34N6O7S/c1-14(2)9-17(23)22(31)26-36(32,33)35-13-19-21(30)20(29)16(12-34-19)6-4-8-28-11-18(25-27-28)15-5-3-7-24-10-15/h3,5,7,10-11,14,16-17,19-21,29-30H,4,6,8-9,12-13,23H2,1-2H3,(H,26,31)/t16?,17-,19+,20-,21+/m0/s1
InChIKeyADQFJUZJIVRSDT-GDGKFYENSA-N
XLogP-0.39
TPSA191.78 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-(4-pyridin-3-yltriazol-1-yl)propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-(4-pyridin-3-yltriazol-1-yl)propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate?
The IUPAC name of [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-(4-pyridin-3-yltriazol-1-yl)propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate (CID 155289295) is [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-(4-pyridin-3-yltriazol-1-yl)propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-(4-pyridin-3-yltriazol-1-yl)propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-(4-pyridin-3-yltriazol-1-yl)propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate is CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OCC(CCCn2cc(-c3cccnc3)nn2)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-(4-pyridin-3-yltriazol-1-yl)propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate?
The InChIKey is ADQFJUZJIVRSDT-GDGKFYENSA-N. The full InChI is InChI=1S/C22H34N6O7S/c1-14(2)9-17(23)22(31)26-36(32,33)35-13-19-21(30)20(29)16(12-34-19)6-4-8-28-11-18(25-27-28)15-5-3-7-24-10-15/h3,5,7,10-11,14,16-17,19-21,29-30H,4,6,8-9,12-13,23H2,1-2H3,(H,26,31)/t16?,17-,19+,20-,21+/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-(4-pyridin-3-yltriazol-1-yl)propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate?
[(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-(4-pyridin-3-yltriazol-1-yl)propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate has a molecular weight of 526.62 g/mol, XLogP of -0.39, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-(4-pyridin-3-yltriazol-1-yl)propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate is sourced from PubChem (CID 155289295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).