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

C25H40N6O7S — CID 155289296

IUPAC[(2R,3S,4S,5R)-5-[3-[4-[(benzylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-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(CNCc3ccccc3)nn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H40N6O7S/c1-17(2)11-21(26)25(34)29-39(35,36)38-16-22-24(33)23(32)19(15-37-22)9-6-10-31-14-20(28-30-31)13-27-12-18-7-4-3-5-8-18/h3-5,7-8,14,17,19,21-24,27,32-33H,6,9-13,15-16,26H2,1-2H3,(H,29,34)/t19-,21+,22-,23+,24-/m1/s1
InChIKeyFOFGBZQNHMMVTL-MENZVKOBSA-N
MW568.70 g/mol
LogP-0.16
Rot. Bonds15

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

[(2R,3S,4S,5R)-5-[3-[4-[(benzylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate (PubChem CID 155289296) has the molecular formula C25H40N6O7S and a molecular weight of 568.70 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-[3-[4-[(benzylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-[3-[4-[(benzylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate
PubChem CID155289296
Molecular FormulaC25H40N6O7S
Molecular Weight568.70 g/mol
Exact Mass568.27
IUPAC Name[(2R,3S,4S,5R)-5-[3-[4-[(benzylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-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(CNCc3ccccc3)nn2)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H40N6O7S/c1-17(2)11-21(26)25(34)29-39(35,36)38-16-22-24(33)23(32)19(15-37-22)9-6-10-31-14-20(28-30-31)13-27-12-18-7-4-3-5-8-18/h3-5,7-8,14,17,19,21-24,27,32-33H,6,9-13,15-16,26H2,1-2H3,(H,29,34)/t19-,21+,22-,23+,24-/m1/s1
InChIKeyFOFGBZQNHMMVTL-MENZVKOBSA-N
XLogP-0.16
TPSA190.92 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze [(2R,3S,4S,5R)-5-[3-[4-[(benzylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-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)-5-[3-[4-[(benzylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate?
The IUPAC name of [(2R,3S,4S,5R)-5-[3-[4-[(benzylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate (CID 155289296) is [(2R,3S,4S,5R)-5-[3-[4-[(benzylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-[3-[4-[(benzylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate?
The canonical SMILES for [(2R,3S,4S,5R)-5-[3-[4-[(benzylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-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(CNCc3ccccc3)nn2)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-5-[3-[4-[(benzylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate?
The InChIKey is FOFGBZQNHMMVTL-MENZVKOBSA-N. The full InChI is InChI=1S/C25H40N6O7S/c1-17(2)11-21(26)25(34)29-39(35,36)38-16-22-24(33)23(32)19(15-37-22)9-6-10-31-14-20(28-30-31)13-27-12-18-7-4-3-5-8-18/h3-5,7-8,14,17,19,21-24,27,32-33H,6,9-13,15-16,26H2,1-2H3,(H,29,34)/t19-,21+,22-,23+,24-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-[3-[4-[(benzylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate?
[(2R,3S,4S,5R)-5-[3-[4-[(benzylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate has a molecular weight of 568.70 g/mol, XLogP of -0.16, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-[3-[4-[(benzylamino)methyl]triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate is sourced from PubChem (CID 155289296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).