dimethyl [4-[[(3S,6S,12S,15S,18S)-12-(2-methylpropyl)-15-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]methyl]phenyl] phosphate

C34H53N6O10PS — CID 10010390

About dimethyl [4-[[(3S,6S,12S,15S,18S)-12-(2-methylpropyl)-15-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]methyl]phenyl] phosphate

dimethyl [4-[[(3S,6S,12S,15S,18S)-12-(2-methylpropyl)-15-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]methyl]phenyl] phosphate (PubChem CID 10010390) has the molecular formula C34H53N6O10PS and a molecular weight of 768.87 g/mol. Its IUPAC name is dimethyl [4-[[(3S,6S,12S,15S,18S)-12-(2-methylpropyl)-15-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]methyl]phenyl] phosphate.

Molecular Properties

• Compound Name: dimethyl [4-[[(3S,6S,12S,15S,18S)-12-(2-methylpropyl)-15-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]methyl]phenyl] phosphate
• PubChem CID: 10010390
• Molecular Formula: C34H53N6O10PS
• Molecular Weight: 768.87 g/mol
• Exact Mass: 768.33
• IUPAC Name: dimethyl [4-[[(3S,6S,12S,15S,18S)-12-(2-methylpropyl)-15-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]methyl]phenyl] phosphate
• SMILES: COP(=O)(OC)Oc1ccc(C[C@@H]2NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC2=O)cc1
• InChI: InChI=1S/C34H53N6O10PS/c1-20(2)17-25-30(42)35-19-28(41)36-26(18-22-10-12-23(13-11-22)50-51(47,48-5)49-6)32(44)39-29(21(3)4)34(46)40-15-8-9-27(40)33(45)37-24(14-16-52-7)31(43)38-25/h10-13,20-21,24-27,29H,8-9,14-19H2,1-7H3,(H,35,42)(H,36,41)(H,37,45)(H,38,43)(H,39,44)/t24-,25-,26-,27-,29-/m0/s1
• InChIKey: MUIWCXYALLUQRF-RRUDZPKISA-N
• XLogP: 1.52
• TPSA: 210.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.87
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl [4-[[(3S,6S,12S,15S,18S)-12-(2-methylpropyl)-15-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]methyl]phenyl] phosphate?

The IUPAC name of dimethyl [4-[[(3S,6S,12S,15S,18S)-12-(2-methylpropyl)-15-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]methyl]phenyl] phosphate (CID 10010390) is dimethyl [4-[[(3S,6S,12S,15S,18S)-12-(2-methylpropyl)-15-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]methyl]phenyl] phosphate.

What is the SMILES notation for dimethyl [4-[[(3S,6S,12S,15S,18S)-12-(2-methylpropyl)-15-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]methyl]phenyl] phosphate?

The canonical SMILES for dimethyl [4-[[(3S,6S,12S,15S,18S)-12-(2-methylpropyl)-15-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]methyl]phenyl] phosphate is COP(=O)(OC)Oc1ccc(C[C@@H]2NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC2=O)cc1.

What is the InChIKey of dimethyl [4-[[(3S,6S,12S,15S,18S)-12-(2-methylpropyl)-15-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]methyl]phenyl] phosphate?

The InChIKey is MUIWCXYALLUQRF-RRUDZPKISA-N. The full InChI is InChI=1S/C34H53N6O10PS/c1-20(2)17-25-30(42)35-19-28(41)36-26(18-22-10-12-23(13-11-22)50-51(47,48-5)49-6)32(44)39-29(21(3)4)34(46)40-15-8-9-27(40)33(45)37-24(14-16-52-7)31(43)38-25/h10-13,20-21,24-27,29H,8-9,14-19H2,1-7H3,(H,35,42)(H,36,41)(H,37,45)(H,38,43)(H,39,44)/t24-,25-,26-,27-,29-/m0/s1.

What are the key properties of dimethyl [4-[[(3S,6S,12S,15S,18S)-12-(2-methylpropyl)-15-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]methyl]phenyl] phosphate?

dimethyl [4-[[(3S,6S,12S,15S,18S)-12-(2-methylpropyl)-15-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]methyl]phenyl] phosphate has a molecular weight of 768.87 g/mol, XLogP of 1.52, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl [4-[[(3S,6S,12S,15S,18S)-12-(2-methylpropyl)-15-(2-methylsulfanylethyl)-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]methyl]phenyl] phosphate is sourced from PubChem (CID 10010390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).