methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-N-methylcarbamate

C25H33F2N3O5 — CID 58802859

IUPACmethyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H33F2N3O5/c1-25(2,3)35-23(32)29-21(12-17-9-18(26)13-19(27)10-17)22(31)15-28-14-16-7-6-8-20(11-16)30(4)24(33)34-5/h6-11,13,21-22,28,31H,12,14-15H2,1-5H3,(H,29,32)/t21-,22+/m0/s1
InChIKeyAMUCHGKXBLMWFK-FCHUYYIVSA-N
MW493.55 g/mol
LogP3.75
Rot. Bonds9

About methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-N-methylcarbamate

methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-N-methylcarbamate (PubChem CID 58802859) has the molecular formula C25H33F2N3O5 and a molecular weight of 493.55 g/mol. Its IUPAC name is methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-N-methylcarbamate
PubChem CID58802859
Molecular FormulaC25H33F2N3O5
Molecular Weight493.55 g/mol
Exact Mass493.24
IUPAC Namemethyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H33F2N3O5/c1-25(2,3)35-23(32)29-21(12-17-9-18(26)13-19(27)10-17)22(31)15-28-14-16-7-6-8-20(11-16)30(4)24(33)34-5/h6-11,13,21-22,28,31H,12,14-15H2,1-5H3,(H,29,32)/t21-,22+/m0/s1
InChIKeyAMUCHGKXBLMWFK-FCHUYYIVSA-N
XLogP3.75
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-N-methylcarbamate?
The IUPAC name of methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-N-methylcarbamate (CID 58802859) is methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-N-methylcarbamate is COC(=O)N(C)c1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-N-methylcarbamate?
The InChIKey is AMUCHGKXBLMWFK-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H33F2N3O5/c1-25(2,3)35-23(32)29-21(12-17-9-18(26)13-19(27)10-17)22(31)15-28-14-16-7-6-8-20(11-16)30(4)24(33)34-5/h6-11,13,21-22,28,31H,12,14-15H2,1-5H3,(H,29,32)/t21-,22+/m0/s1.
What are the key properties of methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-N-methylcarbamate?
methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-N-methylcarbamate has a molecular weight of 493.55 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 58802859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).