N-[(2S,3R,4R,5R,6R)-2-[[(2S,5S,11S,14R)-5-(4-aminobutyl)-11-benzyl-3,6,9,12,15,18-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C33H50N8O12S — CID 101393879

About N-[(2S,3R,4R,5R,6R)-2-[[(2S,5S,11S,14R)-5-(4-aminobutyl)-11-benzyl-3,6,9,12,15,18-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2S,3R,4R,5R,6R)-2-[[(2S,5S,11S,14R)-5-(4-aminobutyl)-11-benzyl-3,6,9,12,15,18-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 101393879) has the molecular formula C33H50N8O12S and a molecular weight of 782.87 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R,6R)-2-[[(2S,5S,11S,14R)-5-(4-aminobutyl)-11-benzyl-3,6,9,12,15,18-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4R,5R,6R)-2-[[(2S,5S,11S,14R)-5-(4-aminobutyl)-11-benzyl-3,6,9,12,15,18-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 101393879
• Molecular Formula: C33H50N8O12S
• Molecular Weight: 782.87 g/mol
• Exact Mass: 782.33
• IUPAC Name: N-[(2S,3R,4R,5R,6R)-2-[[(2S,5S,11S,14R)-5-(4-aminobutyl)-11-benzyl-3,6,9,12,15,18-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CC(=O)N[C@H]1[C@@H](OC[C@@H]2NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)[C@H](CCCCN)NC2=O)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C33H50N8O12S/c1-17(43)37-26-28(47)27(46)23(14-42)53-33(26)52-15-21-32(51)40-19(9-5-6-10-34)29(48)35-12-24(44)38-20(11-18-7-3-2-4-8-18)31(50)41-22(16-54)30(49)36-13-25(45)39-21/h2-4,7-8,19-23,26-28,33,42,46-47,54H,5-6,9-16,34H2,1H3,(H,35,48)(H,36,49)(H,37,43)(H,38,44)(H,39,45)(H,40,51)(H,41,50)/t19-,20-,21-,22-,23+,26+,27-,28+,33-/m0/s1
• InChIKey: MIBAGNQUJWWALH-MCRSRKPSSA-N
• XLogP: -5.57
• TPSA: 308.87 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.87
LogP ≤ 5	-5.57
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R,6R)-2-[[(2S,5S,11S,14R)-5-(4-aminobutyl)-11-benzyl-3,6,9,12,15,18-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[(2S,3R,4R,5R,6R)-2-[[(2S,5S,11S,14R)-5-(4-aminobutyl)-11-benzyl-3,6,9,12,15,18-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 101393879) is N-[(2S,3R,4R,5R,6R)-2-[[(2S,5S,11S,14R)-5-(4-aminobutyl)-11-benzyl-3,6,9,12,15,18-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[(2S,3R,4R,5R,6R)-2-[[(2S,5S,11S,14R)-5-(4-aminobutyl)-11-benzyl-3,6,9,12,15,18-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[(2S,3R,4R,5R,6R)-2-[[(2S,5S,11S,14R)-5-(4-aminobutyl)-11-benzyl-3,6,9,12,15,18-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@H]1[C@@H](OC[C@@H]2NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)[C@H](CCCCN)NC2=O)O[C@H](CO)[C@H](O)[C@@H]1O.

What is the InChIKey of N-[(2S,3R,4R,5R,6R)-2-[[(2S,5S,11S,14R)-5-(4-aminobutyl)-11-benzyl-3,6,9,12,15,18-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is MIBAGNQUJWWALH-MCRSRKPSSA-N. The full InChI is InChI=1S/C33H50N8O12S/c1-17(43)37-26-28(47)27(46)23(14-42)53-33(26)52-15-21-32(51)40-19(9-5-6-10-34)29(48)35-12-24(44)38-20(11-18-7-3-2-4-8-18)31(50)41-22(16-54)30(49)36-13-25(45)39-21/h2-4,7-8,19-23,26-28,33,42,46-47,54H,5-6,9-16,34H2,1H3,(H,35,48)(H,36,49)(H,37,43)(H,38,44)(H,39,45)(H,40,51)(H,41,50)/t19-,20-,21-,22-,23+,26+,27-,28+,33-/m0/s1.

What are the key properties of N-[(2S,3R,4R,5R,6R)-2-[[(2S,5S,11S,14R)-5-(4-aminobutyl)-11-benzyl-3,6,9,12,15,18-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

N-[(2S,3R,4R,5R,6R)-2-[[(2S,5S,11S,14R)-5-(4-aminobutyl)-11-benzyl-3,6,9,12,15,18-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 782.87 g/mol, XLogP of -5.57, 12 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4R,5R,6R)-2-[[(2S,5S,11S,14R)-5-(4-aminobutyl)-11-benzyl-3,6,9,12,15,18-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 101393879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).