N-[(2S)-3-[4-(aminomethyl)phenyl]-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]-3-chlorobenzamide

C32H34ClF3N4O5 — CID 137365628

IUPACN-[(2S)-3-[4-(aminomethyl)phenyl]-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]-3-chlorobenzamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2ccc(CN)cc2)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C32H34ClF3N4O5/c1-18(2)26(28(41)32(34,35)36)39-31(44)27(21-11-13-24(45-3)14-12-21)40-30(43)25(15-19-7-9-20(17-37)10-8-19)38-29(42)22-5-4-6-23(33)16-22/h4-14,16,18,25-27H,15,17,37H2,1-3H3,(H,38,42)(H,39,44)(H,40,43)/t25-,26-,27-/m0/s1
InChIKeyRMOHQVGMRDKLDA-QKDODKLFSA-N
MW647.09 g/mol
LogP4.28
Rot. Bonds13

About N-[(2S)-3-[4-(aminomethyl)phenyl]-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]-3-chlorobenzamide

N-[(2S)-3-[4-(aminomethyl)phenyl]-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]-3-chlorobenzamide (PubChem CID 137365628) has the molecular formula C32H34ClF3N4O5 and a molecular weight of 647.09 g/mol. Its IUPAC name is N-[(2S)-3-[4-(aminomethyl)phenyl]-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]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[(2S)-3-[4-(aminomethyl)phenyl]-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]-3-chlorobenzamide
PubChem CID137365628
Molecular FormulaC32H34ClF3N4O5
Molecular Weight647.09 g/mol
Exact Mass646.22
IUPAC NameN-[(2S)-3-[4-(aminomethyl)phenyl]-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]-3-chlorobenzamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](Cc2ccc(CN)cc2)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C32H34ClF3N4O5/c1-18(2)26(28(41)32(34,35)36)39-31(44)27(21-11-13-24(45-3)14-12-21)40-30(43)25(15-19-7-9-20(17-37)10-8-19)38-29(42)22-5-4-6-23(33)16-22/h4-14,16,18,25-27H,15,17,37H2,1-3H3,(H,38,42)(H,39,44)(H,40,43)/t25-,26-,27-/m0/s1
InChIKeyRMOHQVGMRDKLDA-QKDODKLFSA-N
XLogP4.28
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.09
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-3-[4-(aminomethyl)phenyl]-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]-3-chlorobenzamide with MolForge

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Related Compounds

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
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
N-[(2S)-6-amino-1-[[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxohexan-2-yl]-3-chlorobenzamide
CID 137365879
(2S)-2-[(3-chlorobenzoyl)amino]-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]pentanediamide
CID 137365743
3-chloro-N-[(2S)-1-[[1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]benzamide
CID 145361339
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-[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
N-[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 137364800
tert-butyl N-[[4-[3-[[1-(4-methoxyphenyl)-2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]amino]-3-oxo-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]phenyl]methyl]carbamate
CID 137365738
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
(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
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[4-(aminomethyl)phenyl]-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]-3-chlorobenzamide?
The IUPAC name of N-[(2S)-3-[4-(aminomethyl)phenyl]-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]-3-chlorobenzamide (CID 137365628) is N-[(2S)-3-[4-(aminomethyl)phenyl]-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]-3-chlorobenzamide.
What is the SMILES notation for N-[(2S)-3-[4-(aminomethyl)phenyl]-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]-3-chlorobenzamide?
The canonical SMILES for N-[(2S)-3-[4-(aminomethyl)phenyl]-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]-3-chlorobenzamide is COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(CN)cc2)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of N-[(2S)-3-[4-(aminomethyl)phenyl]-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]-3-chlorobenzamide?
The InChIKey is RMOHQVGMRDKLDA-QKDODKLFSA-N. The full InChI is InChI=1S/C32H34ClF3N4O5/c1-18(2)26(28(41)32(34,35)36)39-31(44)27(21-11-13-24(45-3)14-12-21)40-30(43)25(15-19-7-9-20(17-37)10-8-19)38-29(42)22-5-4-6-23(33)16-22/h4-14,16,18,25-27H,15,17,37H2,1-3H3,(H,38,42)(H,39,44)(H,40,43)/t25-,26-,27-/m0/s1.
What are the key properties of N-[(2S)-3-[4-(aminomethyl)phenyl]-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]-3-chlorobenzamide?
N-[(2S)-3-[4-(aminomethyl)phenyl]-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]-3-chlorobenzamide has a molecular weight of 647.09 g/mol, XLogP of 4.28, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[4-(aminomethyl)phenyl]-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]-3-chlorobenzamide is sourced from PubChem (CID 137365628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).