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

C25H39N5O7S — CID 155289292

IUPAC[(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-[4-(2-phenylethyl)triazol-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]1OC[C@@H](CCCn2cc(CCc3ccccc3)nn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H39N5O7S/c1-17(2)13-21(26)25(33)28-38(34,35)37-16-22-24(32)23(31)19(15-36-22)9-6-12-30-14-20(27-29-30)11-10-18-7-4-3-5-8-18/h3-5,7-8,14,17,19,21-24,31-32H,6,9-13,15-16,26H2,1-2H3,(H,28,33)/t19-,21+,22-,23+,24-/m1/s1
InChIKeyOGPNUIVQHZNEJO-MENZVKOBSA-N
MW553.68 g/mol
LogP0.33
Rot. Bonds14

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

[(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-[4-(2-phenylethyl)triazol-1-yl]propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate (PubChem CID 155289292) has the molecular formula C25H39N5O7S and a molecular weight of 553.68 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-[4-(2-phenylethyl)triazol-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-(2-phenylethyl)triazol-1-yl]propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate
PubChem CID155289292
Molecular FormulaC25H39N5O7S
Molecular Weight553.68 g/mol
Exact Mass553.26
IUPAC Name[(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-[4-(2-phenylethyl)triazol-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]1OC[C@@H](CCCn2cc(CCc3ccccc3)nn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H39N5O7S/c1-17(2)13-21(26)25(33)28-38(34,35)37-16-22-24(32)23(31)19(15-36-22)9-6-12-30-14-20(27-29-30)11-10-18-7-4-3-5-8-18/h3-5,7-8,14,17,19,21-24,31-32H,6,9-13,15-16,26H2,1-2H3,(H,28,33)/t19-,21+,22-,23+,24-/m1/s1
InChIKeyOGPNUIVQHZNEJO-MENZVKOBSA-N
XLogP0.33
TPSA178.89 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.68
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-[4-(2-phenylethyl)triazol-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-(2-phenylethyl)triazol-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-(2-phenylethyl)triazol-1-yl]propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate (CID 155289292) is [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-[4-(2-phenylethyl)triazol-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-(2-phenylethyl)triazol-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-(2-phenylethyl)triazol-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]1OC[C@@H](CCCn2cc(CCc3ccccc3)nn2)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-[4-(2-phenylethyl)triazol-1-yl]propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate?
The InChIKey is OGPNUIVQHZNEJO-MENZVKOBSA-N. The full InChI is InChI=1S/C25H39N5O7S/c1-17(2)13-21(26)25(33)28-38(34,35)37-16-22-24(32)23(31)19(15-36-22)9-6-12-30-14-20(27-29-30)11-10-18-7-4-3-5-8-18/h3-5,7-8,14,17,19,21-24,31-32H,6,9-13,15-16,26H2,1-2H3,(H,28,33)/t19-,21+,22-,23+,24-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-[4-(2-phenylethyl)triazol-1-yl]propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate?
[(2R,3S,4S,5R)-3,4-dihydroxy-5-[3-[4-(2-phenylethyl)triazol-1-yl]propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate has a molecular weight of 553.68 g/mol, XLogP of 0.33, 14 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-(2-phenylethyl)triazol-1-yl]propyl]oxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate is sourced from PubChem (CID 155289292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).