[(2R,3S)-12-amino-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate

C35H48F2N2O7 — CID 58075949

IUPAC[(2R,3S)-12-amino-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate
SMILESCC(=O)O[C@H](C(=O)CCC(C)(C)CCC(=O)CC(N)Cc1cc(F)ccc1F)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H48F2N2O7/c1-23(40)45-32(30(39-33(43)46-34(2,3)4)22-44-21-24-10-8-7-9-11-24)31(42)15-17-35(5,6)16-14-28(41)20-27(38)19-25-18-26(36)12-13-29(25)37/h7-13,18,27,30,32H,14-17,19-22,38H2,1-6H3,(H,39,43)/t27?,30-,32+/m1/s1
InChIKeyMYCJLZKWMOKNFB-PBWYZZMHSA-N
MW646.77 g/mol
LogP5.99
Rot. Bonds18

About [(2R,3S)-12-amino-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate

[(2R,3S)-12-amino-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate (PubChem CID 58075949) has the molecular formula C35H48F2N2O7 and a molecular weight of 646.77 g/mol. Its IUPAC name is [(2R,3S)-12-amino-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-12-amino-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate
PubChem CID58075949
Molecular FormulaC35H48F2N2O7
Molecular Weight646.77 g/mol
Exact Mass646.34
IUPAC Name[(2R,3S)-12-amino-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate
SMILESCC(=O)O[C@H](C(=O)CCC(C)(C)CCC(=O)CC(N)Cc1cc(F)ccc1F)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H48F2N2O7/c1-23(40)45-32(30(39-33(43)46-34(2,3)4)22-44-21-24-10-8-7-9-11-24)31(42)15-17-35(5,6)16-14-28(41)20-27(38)19-25-18-26(36)12-13-29(25)37/h7-13,18,27,30,32H,14-17,19-22,38H2,1-6H3,(H,39,43)/t27?,30-,32+/m1/s1
InChIKeyMYCJLZKWMOKNFB-PBWYZZMHSA-N
XLogP5.99
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.77
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2R,3S)-12-amino-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-12-amino-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate?
The IUPAC name of [(2R,3S)-12-amino-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate (CID 58075949) is [(2R,3S)-12-amino-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-12-amino-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate?
The canonical SMILES for [(2R,3S)-12-amino-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate is CC(=O)O[C@H](C(=O)CCC(C)(C)CCC(=O)CC(N)Cc1cc(F)ccc1F)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2R,3S)-12-amino-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate?
The InChIKey is MYCJLZKWMOKNFB-PBWYZZMHSA-N. The full InChI is InChI=1S/C35H48F2N2O7/c1-23(40)45-32(30(39-33(43)46-34(2,3)4)22-44-21-24-10-8-7-9-11-24)31(42)15-17-35(5,6)16-14-28(41)20-27(38)19-25-18-26(36)12-13-29(25)37/h7-13,18,27,30,32H,14-17,19-22,38H2,1-6H3,(H,39,43)/t27?,30-,32+/m1/s1.
What are the key properties of [(2R,3S)-12-amino-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate?
[(2R,3S)-12-amino-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate has a molecular weight of 646.77 g/mol, XLogP of 5.99, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-12-amino-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxytridecan-3-yl] acetate is sourced from PubChem (CID 58075949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).