tert-butyl N-[2-[[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]amino]propan-2-yl]amino]-2-oxoethyl]carbamate

C32H39ClF3N3O7 — CID 158691043

IUPACtert-butyl N-[2-[[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]amino]propan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)CNC(=O)OC(C)(C)C)C(=O)C[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C32H39ClF3N3O7/c1-18(2)23(28(42)32(34,35)36)16-25(40)27(20-10-12-22(45-6)13-11-20)39-29(43)24(15-19-8-7-9-21(33)14-19)38-26(41)17-37-30(44)46-31(3,4)5/h7-14,18,23-24,27H,15-17H2,1-6H3,(H,37,44)(H,38,41)(H,39,43)/t23-,24-,27-/m0/s1
InChIKeyIGISVGJEMWKVCE-DPZBCOQUSA-N
MW670.13 g/mol
LogP5.12
Rot. Bonds14

About tert-butyl N-[2-[[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]amino]propan-2-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]amino]propan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 158691043) has the molecular formula C32H39ClF3N3O7 and a molecular weight of 670.13 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]amino]propan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]amino]propan-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID158691043
Molecular FormulaC32H39ClF3N3O7
Molecular Weight670.13 g/mol
Exact Mass669.24
IUPAC Nametert-butyl N-[2-[[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]amino]propan-2-yl]amino]-2-oxoethyl]carbamate
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)CNC(=O)OC(C)(C)C)C(=O)C[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C32H39ClF3N3O7/c1-18(2)23(28(42)32(34,35)36)16-25(40)27(20-10-12-22(45-6)13-11-20)39-29(43)24(15-19-8-7-9-21(33)14-19)38-26(41)17-37-30(44)46-31(3,4)5/h7-14,18,23-24,27H,15-17H2,1-6H3,(H,37,44)(H,38,41)(H,39,43)/t23-,24-,27-/m0/s1
InChIKeyIGISVGJEMWKVCE-DPZBCOQUSA-N
XLogP5.12
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.13
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]amino]propan-2-yl]amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-[2-[(3-chlorobenzoyl)amino]-3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxopropyl]phenyl]methyl]carbamate
CID 137365791
tert-butyl 2-[3-[[3-(3-chlorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]phenoxy]acetate
CID 137365757
(2R,5S)-5-(4-chlorophenyl)-2,6-dimethyl-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]heptanamide
CID 159565340
tert-butyl 2-[3-[(2S)-2-[(3-chlorobenzoyl)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]phenoxy]acetate
CID 137365866
tert-butyl 2-[5-[[3-(3-chlorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetate
CID 137365927
tert-butyl 2-[4-[[(2S)-3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-oxo-1-pyridinyl]acetate
CID 137365718
(2R)-5-(3-chlorophenyl)-2-(cyanomethyl)-5,5-difluoro-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]pentanamide
CID 158233758
3-chloro-N-[3-(3-fluorophenyl)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]benzamide
CID 145361298
N-[2-[[3-(3-chlorophenyl)-1-[[2-[[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]amino]-2-oxoethyl]pyridine-2-carboxamide
CID 137364935
N-[(2S)-1-[[(1S,4S)-6,6-difluoro-1-(4-methoxyphenyl)-2,5,7-trioxo-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-3-(3-fluorophenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 159521023
(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-(3-fluorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]propanamide
CID 137365529
2-[[6-[[3-(3-chlorophenyl)-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxopropan-2-yl]carbamoyl]-2-pyridinyl]oxy]acetic acid
CID 137365641

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]amino]propan-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]amino]propan-2-yl]amino]-2-oxoethyl]carbamate (CID 158691043) is tert-butyl N-[2-[[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]amino]propan-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]amino]propan-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]amino]propan-2-yl]amino]-2-oxoethyl]carbamate is COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)CNC(=O)OC(C)(C)C)C(=O)C[C@H](C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]amino]propan-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is IGISVGJEMWKVCE-DPZBCOQUSA-N. The full InChI is InChI=1S/C32H39ClF3N3O7/c1-18(2)23(28(42)32(34,35)36)16-25(40)27(20-10-12-22(45-6)13-11-20)39-29(43)24(15-19-8-7-9-21(33)14-19)38-26(41)17-37-30(44)46-31(3,4)5/h7-14,18,23-24,27H,15-17H2,1-6H3,(H,37,44)(H,38,41)(H,39,43)/t23-,24-,27-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]amino]propan-2-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]amino]propan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 670.13 g/mol, XLogP of 5.12, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2S)-3-(3-chlorophenyl)-1-oxo-1-[[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]amino]propan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 158691043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).