methyl [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-(phenylmethoxycarbonylaminomethyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl] carbonate

C32H36N2O8 — CID 67745268

IUPACmethyl [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-(phenylmethoxycarbonylaminomethyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl] carbonate
SMILESCOC(=O)O[C@]1(NC(=O)OC(C)(C)C)CCc2cccc(Oc3ccccc3CNC(=O)OCc3ccccc3)c2C1
InChIInChI=1S/C32H36N2O8/c1-31(2,3)41-29(36)34-32(42-30(37)38-4)18-17-23-14-10-16-27(25(23)19-32)40-26-15-9-8-13-24(26)20-33-28(35)39-21-22-11-6-5-7-12-22/h5-16H,17-21H2,1-4H3,(H,33,35)(H,34,36)/t32-/m1/s1
InChIKeyKMCOLJGXFOEUPC-JGCGQSQUSA-N
MW576.65 g/mol
LogP6.40
Rot. Bonds8

About methyl [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-(phenylmethoxycarbonylaminomethyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl] carbonate

methyl [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-(phenylmethoxycarbonylaminomethyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl] carbonate (PubChem CID 67745268) has the molecular formula C32H36N2O8 and a molecular weight of 576.65 g/mol. Its IUPAC name is methyl [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-(phenylmethoxycarbonylaminomethyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl] carbonate.

Molecular Properties

Compound Namemethyl [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-(phenylmethoxycarbonylaminomethyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl] carbonate
PubChem CID67745268
Molecular FormulaC32H36N2O8
Molecular Weight576.65 g/mol
Exact Mass576.25
IUPAC Namemethyl [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-(phenylmethoxycarbonylaminomethyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl] carbonate
SMILESCOC(=O)O[C@]1(NC(=O)OC(C)(C)C)CCc2cccc(Oc3ccccc3CNC(=O)OCc3ccccc3)c2C1
InChIInChI=1S/C32H36N2O8/c1-31(2,3)41-29(36)34-32(42-30(37)38-4)18-17-23-14-10-16-27(25(23)19-32)40-26-15-9-8-13-24(26)20-33-28(35)39-21-22-11-6-5-7-12-22/h5-16H,17-21H2,1-4H3,(H,33,35)(H,34,36)/t32-/m1/s1
InChIKeyKMCOLJGXFOEUPC-JGCGQSQUSA-N
XLogP6.40
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-(phenylmethoxycarbonylaminomethyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl] carbonate?
The IUPAC name of methyl [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-(phenylmethoxycarbonylaminomethyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl] carbonate (CID 67745268) is methyl [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-(phenylmethoxycarbonylaminomethyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl] carbonate.
What is the SMILES notation for methyl [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-(phenylmethoxycarbonylaminomethyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl] carbonate?
The canonical SMILES for methyl [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-(phenylmethoxycarbonylaminomethyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl] carbonate is COC(=O)O[C@]1(NC(=O)OC(C)(C)C)CCc2cccc(Oc3ccccc3CNC(=O)OCc3ccccc3)c2C1.
What is the InChIKey of methyl [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-(phenylmethoxycarbonylaminomethyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl] carbonate?
The InChIKey is KMCOLJGXFOEUPC-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H36N2O8/c1-31(2,3)41-29(36)34-32(42-30(37)38-4)18-17-23-14-10-16-27(25(23)19-32)40-26-15-9-8-13-24(26)20-33-28(35)39-21-22-11-6-5-7-12-22/h5-16H,17-21H2,1-4H3,(H,33,35)(H,34,36)/t32-/m1/s1.
What are the key properties of methyl [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-(phenylmethoxycarbonylaminomethyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl] carbonate?
methyl [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-(phenylmethoxycarbonylaminomethyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl] carbonate has a molecular weight of 576.65 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[2-(phenylmethoxycarbonylaminomethyl)phenoxy]-3,4-dihydro-1H-naphthalen-2-yl] carbonate is sourced from PubChem (CID 67745268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).