methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamate

C34H42F2N4O5 — CID 58802805

IUPACmethyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(NC(=O)OC)c2)c1
InChIInChI=1S/C34H42F2N4O5/c1-5-10-40(11-6-2)33(43)26-13-22(3)12-25(18-26)32(42)39-30(17-24-14-27(35)19-28(36)15-24)31(41)21-37-20-23-8-7-9-29(16-23)38-34(44)45-4/h7-9,12-16,18-19,30-31,37,41H,5-6,10-11,17,20-21H2,1-4H3,(H,38,44)(H,39,42)/t30-,31+/m0/s1
InChIKeyVEDSLHKQOTVGGE-IOWSJCHKSA-N
MW624.73 g/mol
LogP5.21
Rot. Bonds15

About methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamate

methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamate (PubChem CID 58802805) has the molecular formula C34H42F2N4O5 and a molecular weight of 624.73 g/mol. Its IUPAC name is methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamate
PubChem CID58802805
Molecular FormulaC34H42F2N4O5
Molecular Weight624.73 g/mol
Exact Mass624.31
IUPAC Namemethyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(NC(=O)OC)c2)c1
InChIInChI=1S/C34H42F2N4O5/c1-5-10-40(11-6-2)33(43)26-13-22(3)12-25(18-26)32(42)39-30(17-24-14-27(35)19-28(36)15-24)31(41)21-37-20-23-8-7-9-29(16-23)38-34(44)45-4/h7-9,12-16,18-19,30-31,37,41H,5-6,10-11,17,20-21H2,1-4H3,(H,38,44)(H,39,42)/t30-,31+/m0/s1
InChIKeyVEDSLHKQOTVGGE-IOWSJCHKSA-N
XLogP5.21
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.73
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamic acid
CID 21094716
1-N-[(2S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70899230
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(methanesulfonamido)phenyl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58966753
1-N-[(2S,3R)-4-[(3-carbamoylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68837118
1-N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10209484
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69413509
1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68832438
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-sulfamoylphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68831992
[3-amino-4-(3,5-difluorophenyl)-1-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69319332
(3-cyanophenyl) N,N-dimethylcarbamate;[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl] N,N-dimethylcarbamate;3-hydroxybenzonitrile;methyl N-[3-(aminomethyl)phenyl]carbamate;methyl N,N-dimethylcarbamate
CID 158078293
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802427
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-pyridin-2-ylphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68609002

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamate (CID 58802805) is methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamate is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(NC(=O)OC)c2)c1.
What is the InChIKey of methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamate?
The InChIKey is VEDSLHKQOTVGGE-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H42F2N4O5/c1-5-10-40(11-6-2)33(43)26-13-22(3)12-25(18-26)32(42)39-30(17-24-14-27(35)19-28(36)15-24)31(41)21-37-20-23-8-7-9-29(16-23)38-34(44)45-4/h7-9,12-16,18-19,30-31,37,41H,5-6,10-11,17,20-21H2,1-4H3,(H,38,44)(H,39,42)/t30-,31+/m0/s1.
What are the key properties of methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamate?
methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamate has a molecular weight of 624.73 g/mol, XLogP of 5.21, 15 rotatable bonds, 4 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)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 58802805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).