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

C25H38N6O8S — CID 155289307

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

[(2R,3S,4S,5R)-5-[3-[4-(benzamidomethyl)triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate (PubChem CID 155289307) has the molecular formula C25H38N6O8S and a molecular weight of 582.68 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-[3-[4-(benzamidomethyl)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-(benzamidomethyl)triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate
• PubChem CID: 155289307
• Molecular Formula: C25H38N6O8S
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.25
• IUPAC Name: [(2R,3S,4S,5R)-5-[3-[4-(benzamidomethyl)triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate
• SMILES: CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](CCCn2cc(CNC(=O)c3ccccc3)nn2)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C25H38N6O8S/c1-16(2)11-20(26)25(35)29-40(36,37)39-15-21-23(33)22(32)18(14-38-21)9-6-10-31-13-19(28-30-31)12-27-24(34)17-7-4-3-5-8-17/h3-5,7-8,13,16,18,20-23,32-33H,6,9-12,14-15,26H2,1-2H3,(H,27,34)(H,29,35)/t18-,20+,21-,22+,23-/m1/s1
• InChIKey: DTPWNCFCVLJKIS-ZADIZFFCSA-N
• XLogP: -0.52
• TPSA: 207.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-[3-[4-(benzamidomethyl)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-(benzamidomethyl)triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate (CID 155289307) is [(2R,3S,4S,5R)-5-[3-[4-(benzamidomethyl)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-(benzamidomethyl)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-(benzamidomethyl)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(CNC(=O)c3ccccc3)nn2)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R)-5-[3-[4-(benzamidomethyl)triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate?

The InChIKey is DTPWNCFCVLJKIS-ZADIZFFCSA-N. The full InChI is InChI=1S/C25H38N6O8S/c1-16(2)11-20(26)25(35)29-40(36,37)39-15-21-23(33)22(32)18(14-38-21)9-6-10-31-13-19(28-30-31)12-27-24(34)17-7-4-3-5-8-17/h3-5,7-8,13,16,18,20-23,32-33H,6,9-12,14-15,26H2,1-2H3,(H,27,34)(H,29,35)/t18-,20+,21-,22+,23-/m1/s1.

What are the key properties of [(2R,3S,4S,5R)-5-[3-[4-(benzamidomethyl)triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate?

[(2R,3S,4S,5R)-5-[3-[4-(benzamidomethyl)triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate has a molecular weight of 582.68 g/mol, XLogP of -0.52, 14 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-(benzamidomethyl)triazol-1-yl]propyl]-3,4-dihydroxyoxan-2-yl]methyl N-[(2S)-2-amino-4-methylpentanoyl]sulfamate is sourced from PubChem (CID 155289307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).