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

C23H35N5O7S — CID 155289288

IUPAC[(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-(4-phenyltriazol-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(-c3ccccc3)nn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H35N5O7S/c1-15(2)11-18(24)23(31)26-36(32,33)35-14-20-22(30)21(29)17(13-34-20)9-6-10-28-12-19(25-27-28)16-7-4-3-5-8-16/h3-5,7-8,12,15,17-18,20-22,29-30H,6,9-11,13-14,24H2,1-2H3,(H,26,31)/t17?,18-,20+,21-,22+/m0/s1
InChIKeyGZWHBJQJDPZTNY-FXYDKHOKSA-N
MW525.63 g/mol
LogP0.21
Rot. Bonds12

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

[(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-(4-phenyltriazol-1-yl)propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate (PubChem CID 155289288) has the molecular formula C23H35N5O7S and a molecular weight of 525.63 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-(4-phenyltriazol-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-phenyltriazol-1-yl)propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate
PubChem CID155289288
Molecular FormulaC23H35N5O7S
Molecular Weight525.63 g/mol
Exact Mass525.23
IUPAC Name[(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-(4-phenyltriazol-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(-c3ccccc3)nn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H35N5O7S/c1-15(2)11-18(24)23(31)26-36(32,33)35-14-20-22(30)21(29)17(13-34-20)9-6-10-28-12-19(25-27-28)16-7-4-3-5-8-16/h3-5,7-8,12,15,17-18,20-22,29-30H,6,9-11,13-14,24H2,1-2H3,(H,26,31)/t17?,18-,20+,21-,22+/m0/s1
InChIKeyGZWHBJQJDPZTNY-FXYDKHOKSA-N
XLogP0.21
TPSA178.89 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-(4-phenyltriazol-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-phenyltriazol-1-yl)propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate (CID 155289288) is [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-(4-phenyltriazol-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-phenyltriazol-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-phenyltriazol-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(-c3ccccc3)nn2)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-(4-phenyltriazol-1-yl)propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate?
The InChIKey is GZWHBJQJDPZTNY-FXYDKHOKSA-N. The full InChI is InChI=1S/C23H35N5O7S/c1-15(2)11-18(24)23(31)26-36(32,33)35-14-20-22(30)21(29)17(13-34-20)9-6-10-28-12-19(25-27-28)16-7-4-3-5-8-16/h3-5,7-8,12,15,17-18,20-22,29-30H,6,9-11,13-14,24H2,1-2H3,(H,26,31)/t17?,18-,20+,21-,22+/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-(4-phenyltriazol-1-yl)propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate?
[(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-(4-phenyltriazol-1-yl)propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate has a molecular weight of 525.63 g/mol, XLogP of 0.21, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-(4-phenyltriazol-1-yl)propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate is sourced from PubChem (CID 155289288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).