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

C38H54F2N2O7 — CID 58075984

IUPAC[(2R,3S)-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxy-12-(propan-2-ylamino)tridecan-3-yl] acetate
SMILESCC(=O)O[C@H](C(=O)CCC(C)(C)CCC(=O)CC(Cc1cc(F)ccc1F)NC(C)C)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C38H54F2N2O7/c1-25(2)41-30(21-28-20-29(39)14-15-32(28)40)22-31(44)16-18-38(7,8)19-17-34(45)35(48-26(3)43)33(42-36(46)49-37(4,5)6)24-47-23-27-12-10-9-11-13-27/h9-15,20,25,30,33,35,41H,16-19,21-24H2,1-8H3,(H,42,46)/t30?,33-,35+/m1/s1
InChIKeyYOVJYUNSNGTUQX-AWJDTDSASA-N
MW688.85 g/mol
LogP7.03
Rot. Bonds20

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

[(2R,3S)-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxy-12-(propan-2-ylamino)tridecan-3-yl] acetate (PubChem CID 58075984) has the molecular formula C38H54F2N2O7 and a molecular weight of 688.85 g/mol. Its IUPAC name is [(2R,3S)-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxy-12-(propan-2-ylamino)tridecan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxy-12-(propan-2-ylamino)tridecan-3-yl] acetate
PubChem CID58075984
Molecular FormulaC38H54F2N2O7
Molecular Weight688.85 g/mol
Exact Mass688.39
IUPAC Name[(2R,3S)-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxy-12-(propan-2-ylamino)tridecan-3-yl] acetate
SMILESCC(=O)O[C@H](C(=O)CCC(C)(C)CCC(=O)CC(Cc1cc(F)ccc1F)NC(C)C)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C38H54F2N2O7/c1-25(2)41-30(21-28-20-29(39)14-15-32(28)40)22-31(44)16-18-38(7,8)19-17-34(45)35(48-26(3)43)33(42-36(46)49-37(4,5)6)24-47-23-27-12-10-9-11-13-27/h9-15,20,25,30,33,35,41H,16-19,21-24H2,1-8H3,(H,42,46)/t30?,33-,35+/m1/s1
InChIKeyYOVJYUNSNGTUQX-AWJDTDSASA-N
XLogP7.03
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.85
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxy-12-(propan-2-ylamino)tridecan-3-yl] acetate?
The IUPAC name of [(2R,3S)-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxy-12-(propan-2-ylamino)tridecan-3-yl] acetate (CID 58075984) is [(2R,3S)-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxy-12-(propan-2-ylamino)tridecan-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxy-12-(propan-2-ylamino)tridecan-3-yl] acetate?
The canonical SMILES for [(2R,3S)-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxy-12-(propan-2-ylamino)tridecan-3-yl] acetate is CC(=O)O[C@H](C(=O)CCC(C)(C)CCC(=O)CC(Cc1cc(F)ccc1F)NC(C)C)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2R,3S)-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxy-12-(propan-2-ylamino)tridecan-3-yl] acetate?
The InChIKey is YOVJYUNSNGTUQX-AWJDTDSASA-N. The full InChI is InChI=1S/C38H54F2N2O7/c1-25(2)41-30(21-28-20-29(39)14-15-32(28)40)22-31(44)16-18-38(7,8)19-17-34(45)35(48-26(3)43)33(42-36(46)49-37(4,5)6)24-47-23-27-12-10-9-11-13-27/h9-15,20,25,30,33,35,41H,16-19,21-24H2,1-8H3,(H,42,46)/t30?,33-,35+/m1/s1.
What are the key properties of [(2R,3S)-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxy-12-(propan-2-ylamino)tridecan-3-yl] acetate?
[(2R,3S)-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxy-12-(propan-2-ylamino)tridecan-3-yl] acetate has a molecular weight of 688.85 g/mol, XLogP of 7.03, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-13-(2,5-difluorophenyl)-7,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-1-phenylmethoxy-12-(propan-2-ylamino)tridecan-3-yl] acetate is sourced from PubChem (CID 58075984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).