2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide

C35H48N12O8 — CID 11614727

About 2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide

2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide (PubChem CID 11614727) has the molecular formula C35H48N12O8 and a molecular weight of 764.84 g/mol. Its IUPAC name is 2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide
• PubChem CID: 11614727
• Molecular Formula: C35H48N12O8
• Molecular Weight: 764.84 g/mol
• Exact Mass: 764.37
• IUPAC Name: 2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide
• SMILES: N[C@@H]1C[C@H](N)[C@@H](OCc2cn(CC(=O)Nc3ccc(Cc4ccc(NC(=O)Cn5cc(CO[C@H]6[C@H](O)[C@@H](O)[C@H](N)C[C@@H]6N)nn5)cc4)cc3)nn2)[C@H](O)[C@H]1O
• InChI: InChI=1S/C35H48N12O8/c36-24-10-26(38)34(32(52)30(24)50)54-16-22-12-46(44-42-22)14-28(48)40-20-5-1-18(2-6-20)9-19-3-7-21(8-4-19)41-29(49)15-47-13-23(43-45-47)17-55-35-27(39)11-25(37)31(51)33(35)53/h1-8,12-13,24-27,30-35,50-53H,9-11,14-17,36-39H2,(H,40,48)(H,41,49)/t24-,25-,26+,27+,30+,31+,32-,33-,34-,35-/m1/s1
• InChIKey: SGMHXJSTDOFQSM-PVIZGBLGSA-N
• XLogP: -2.93
• TPSA: 323.08 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.84
LogP ≤ 5	-2.93
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide?

The IUPAC name of 2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide (CID 11614727) is 2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide.

What is the SMILES notation for 2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide?

The canonical SMILES for 2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide is N[C@@H]1C[C@H](N)[C@@H](OCc2cn(CC(=O)Nc3ccc(Cc4ccc(NC(=O)Cn5cc(CO[C@H]6[C@H](O)[C@@H](O)[C@H](N)C[C@@H]6N)nn5)cc4)cc3)nn2)[C@H](O)[C@H]1O.

What is the InChIKey of 2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide?

The InChIKey is SGMHXJSTDOFQSM-PVIZGBLGSA-N. The full InChI is InChI=1S/C35H48N12O8/c36-24-10-26(38)34(32(52)30(24)50)54-16-22-12-46(44-42-22)14-28(48)40-20-5-1-18(2-6-20)9-19-3-7-21(8-4-19)41-29(49)15-47-13-23(43-45-47)17-55-35-27(39)11-25(37)31(51)33(35)53/h1-8,12-13,24-27,30-35,50-53H,9-11,14-17,36-39H2,(H,40,48)(H,41,49)/t24-,25-,26+,27+,30+,31+,32-,33-,34-,35-/m1/s1.

What are the key properties of 2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide?

2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide has a molecular weight of 764.84 g/mol, XLogP of -2.93, 14 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]-N-[4-[[4-[[2-[4-[[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxymethyl]triazol-1-yl]acetyl]amino]phenyl]methyl]phenyl]acetamide is sourced from PubChem (CID 11614727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).