(2S)-2-(4-chlorophenyl)-N-[(2S)-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-methylbutanamide

C29H35ClF3N3O5 — CID 137365519

IUPAC(2S)-2-(4-chlorophenyl)-N-[(2S)-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-methylbutanamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](C)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/C29H35ClF3N3O5/c1-15(2)22(18-7-11-20(30)12-8-18)27(39)34-17(5)26(38)36-24(19-9-13-21(41-6)14-10-19)28(40)35-23(16(3)4)25(37)29(31,32)33/h7-17,22-24H,1-6H3,(H,34,39)(H,35,40)(H,36,38)/t17-,22-,23-,24-/m0/s1
InChIKeyAOBZLOCDOSIEAM-NSXWQBIQSA-N
MW598.06 g/mol
LogP4.72
Rot. Bonds12

About (2S)-2-(4-chlorophenyl)-N-[(2S)-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-methylbutanamide

(2S)-2-(4-chlorophenyl)-N-[(2S)-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-methylbutanamide (PubChem CID 137365519) has the molecular formula C29H35ClF3N3O5 and a molecular weight of 598.06 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-N-[(2S)-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-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-N-[(2S)-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-methylbutanamide
PubChem CID137365519
Molecular FormulaC29H35ClF3N3O5
Molecular Weight598.06 g/mol
Exact Mass597.22
IUPAC Name(2S)-2-(4-chlorophenyl)-N-[(2S)-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-methylbutanamide
SMILESCOc1ccc([C@H](NC(=O)[C@H](C)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/C29H35ClF3N3O5/c1-15(2)22(18-7-11-20(30)12-8-18)27(39)34-17(5)26(38)36-24(19-9-13-21(41-6)14-10-19)28(40)35-23(16(3)4)25(37)29(31,32)33/h7-17,22-24H,1-6H3,(H,34,39)(H,35,40)(H,36,38)/t17-,22-,23-,24-/m0/s1
InChIKeyAOBZLOCDOSIEAM-NSXWQBIQSA-N
XLogP4.72
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.06
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(4-chlorophenyl)-N-[(2S)-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-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-N-[(2S)-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-methylbutanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)-N-[(2S)-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-methylbutanamide (CID 137365519) is (2S)-2-(4-chlorophenyl)-N-[(2S)-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-methylbutanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-N-[(2S)-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-methylbutanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-N-[(2S)-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-methylbutanamide is COc1ccc([C@H](NC(=O)[C@H](C)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 (2S)-2-(4-chlorophenyl)-N-[(2S)-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-methylbutanamide?
The InChIKey is AOBZLOCDOSIEAM-NSXWQBIQSA-N. The full InChI is InChI=1S/C29H35ClF3N3O5/c1-15(2)22(18-7-11-20(30)12-8-18)27(39)34-17(5)26(38)36-24(19-9-13-21(41-6)14-10-19)28(40)35-23(16(3)4)25(37)29(31,32)33/h7-17,22-24H,1-6H3,(H,34,39)(H,35,40)(H,36,38)/t17-,22-,23-,24-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-N-[(2S)-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-methylbutanamide?
(2S)-2-(4-chlorophenyl)-N-[(2S)-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-methylbutanamide has a molecular weight of 598.06 g/mol, XLogP of 4.72, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-N-[(2S)-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-methylbutanamide is sourced from PubChem (CID 137365519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).