tert-butyl N-[[4-[(2S)-2-[[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate

C41H50ClF3N4O7 — CID 137365742

IUPACtert-butyl N-[[4-[(2S)-2-[[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2ccc(CNC(=O)OC(C)(C)C)cc2)NC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C41H50ClF3N4O7/c1-23(2)32(27-13-17-29(42)18-14-27)37(52)47-31(21-25-9-11-26(12-10-25)22-46-39(54)56-40(5,6)7)36(51)49-34(28-15-19-30(55-8)20-16-28)38(53)48-33(24(3)4)35(50)41(43,44)45/h9-20,23-24,31-34H,21-22H2,1-8H3,(H,46,54)(H,47,52)(H,48,53)(H,49,51)/t31-,32-,33-,34-/m0/s1
InChIKeyJSOHDKCTJLUICO-CUPIEXAXSA-N
MW803.32 g/mol
LogP6.97
Rot. Bonds16

About tert-butyl N-[[4-[(2S)-2-[[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[(2S)-2-[[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate (PubChem CID 137365742) has the molecular formula C41H50ClF3N4O7 and a molecular weight of 803.32 g/mol. Its IUPAC name is tert-butyl N-[[4-[(2S)-2-[[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(2S)-2-[[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate
PubChem CID137365742
Molecular FormulaC41H50ClF3N4O7
Molecular Weight803.32 g/mol
Exact Mass802.33
IUPAC Nametert-butyl N-[[4-[(2S)-2-[[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2ccc(CNC(=O)OC(C)(C)C)cc2)NC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C41H50ClF3N4O7/c1-23(2)32(27-13-17-29(42)18-14-27)37(52)47-31(21-25-9-11-26(12-10-25)22-46-39(54)56-40(5,6)7)36(51)49-34(28-15-19-30(55-8)20-16-28)38(53)48-33(24(3)4)35(50)41(43,44)45/h9-20,23-24,31-34H,21-22H2,1-8H3,(H,46,54)(H,47,52)(H,48,53)(H,49,51)/t31-,32-,33-,34-/m0/s1
InChIKeyJSOHDKCTJLUICO-CUPIEXAXSA-N
XLogP6.97
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.32
LogP ≤ 56.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[4-[(2S)-2-[[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

(4S)-4-[[(2S)-2-[[(2S)-3-(3-Chlorophenyl)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]propanoyl]amino]-2-(4-methoxyphenyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 137364784
3,5-Dichloro-N-[(2S)-3-(3-chlorophenyl)-1-[[(1S)-2-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]benzamide
CID 137364789
Bz(3-Cl)-Phe(3-Cl)-nTyr(Me)-Val-Unk
CID 137364793
Bz-DL-Phe(3-Cl)-nTyr(Me)-Val-Unk
CID 137364800
deamino-Phg(3-Cl)-Phe(3-Cl)-nTyr(Me)-Val-Unk
CID 137364899
US11059858, Example 46
CID 137364902
US11059858, Example 55
CID 137364936
US11059858, Example 51
CID 137364944
Bz-Phe(3-Cl)-nTyr(Me)-Val-Unk
CID 137364973
US11059858, Example 57
CID 137364981
Bz(3-F)-Phe(3-Cl)-nTyr(Me)-Val-Unk
CID 137364994
Bz(3-Cl)-Phe(3-F)-nTyr(Me)-Val-Unk
CID 137365004

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(2S)-2-[[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[(2S)-2-[[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate (CID 137365742) is tert-butyl N-[[4-[(2S)-2-[[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(2S)-2-[[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[(2S)-2-[[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate is COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(CNC(=O)OC(C)(C)C)cc2)NC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of tert-butyl N-[[4-[(2S)-2-[[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate?
The InChIKey is JSOHDKCTJLUICO-CUPIEXAXSA-N. The full InChI is InChI=1S/C41H50ClF3N4O7/c1-23(2)32(27-13-17-29(42)18-14-27)37(52)47-31(21-25-9-11-26(12-10-25)22-46-39(54)56-40(5,6)7)36(51)49-34(28-15-19-30(55-8)20-16-28)38(53)48-33(24(3)4)35(50)41(43,44)45/h9-20,23-24,31-34H,21-22H2,1-8H3,(H,46,54)(H,47,52)(H,48,53)(H,49,51)/t31-,32-,33-,34-/m0/s1.
What are the key properties of tert-butyl N-[[4-[(2S)-2-[[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[(2S)-2-[[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate has a molecular weight of 803.32 g/mol, XLogP of 6.97, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(2S)-2-[[(2S)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-3-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate is sourced from PubChem (CID 137365742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).