(2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-[[2-(4-fluorophenyl)acetyl]amino]butanediamide

C34H40ClFN4O4 — CID 90665964

IUPAC(2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-[[2-(4-fluorophenyl)acetyl]amino]butanediamide
SMILESCC(C)(C)CNC(=O)C[C@H](NC(=O)Cc1ccc(F)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C34H40ClFN4O4/c1-34(2,3)22-38-30(41)20-29(39-31(42)19-24-13-16-26(36)17-14-24)33(44)40-28(18-15-23-9-5-4-6-10-23)32(43)37-21-25-11-7-8-12-27(25)35/h4-14,16-17,28-29H,15,18-22H2,1-3H3,(H,37,43)(H,38,41)(H,39,42)(H,40,44)/t28-,29-/m0/s1
InChIKeyDDKULVADLPTYQQ-VMPREFPWSA-N
MW623.17 g/mol
LogP4.49
Rot. Bonds14

About (2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-[[2-(4-fluorophenyl)acetyl]amino]butanediamide

(2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-[[2-(4-fluorophenyl)acetyl]amino]butanediamide (PubChem CID 90665964) has the molecular formula C34H40ClFN4O4 and a molecular weight of 623.17 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-[[2-(4-fluorophenyl)acetyl]amino]butanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-[[2-(4-fluorophenyl)acetyl]amino]butanediamide
PubChem CID90665964
Molecular FormulaC34H40ClFN4O4
Molecular Weight623.17 g/mol
Exact Mass622.27
IUPAC Name(2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-[[2-(4-fluorophenyl)acetyl]amino]butanediamide
SMILESCC(C)(C)CNC(=O)C[C@H](NC(=O)Cc1ccc(F)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C34H40ClFN4O4/c1-34(2,3)22-38-30(41)20-29(39-31(42)19-24-13-16-26(36)17-14-24)33(44)40-28(18-15-23-9-5-4-6-10-23)32(43)37-21-25-11-7-8-12-27(25)35/h4-14,16-17,28-29H,15,18-22H2,1-3H3,(H,37,43)(H,38,41)(H,39,42)(H,40,44)/t28-,29-/m0/s1
InChIKeyDDKULVADLPTYQQ-VMPREFPWSA-N
XLogP4.49
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.17
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-[[2-(4-fluorophenyl)acetyl]amino]butanediamide with MolForge

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Related Compounds

(2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)butanediamide
CID 90665968
(2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
CID 162648106
1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-fluorophenyl)piperidine-1,4-dicarboxamide
CID 134141164
(2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide
CID 91824176
(2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(3-phenylpropanoylamino)butanediamide
CID 129094488
2-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)acetamide
CID 4079657
(2S)-N'-tert-butyl-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[(3-phenylphenyl)methylamino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
CID 118234296
N-[(2-chlorophenyl)methyl]-N'-[(4-fluorophenyl)methyl]-2,2-dimethylpropanediamide
CID 108962520
2-(2-chlorophenyl)-N-(2-hydroxy-2-methyl-4-phenylbutyl)acetamide
CID 90498486
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613260
1-N-[(2S)-1-[[(2S)-5-(tert-butylamino)-1-[(2-chlorophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide
CID 162649314
(4S)-4-[[2-(4-bromophenyl)acetyl]amino]-5-[(4-fluorophenyl)methylamino]-5-oxopentanoic acid
CID 177371458

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-[[2-(4-fluorophenyl)acetyl]amino]butanediamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-[[2-(4-fluorophenyl)acetyl]amino]butanediamide (CID 90665964) is (2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-[[2-(4-fluorophenyl)acetyl]amino]butanediamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-[[2-(4-fluorophenyl)acetyl]amino]butanediamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-[[2-(4-fluorophenyl)acetyl]amino]butanediamide is CC(C)(C)CNC(=O)C[C@H](NC(=O)Cc1ccc(F)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl.
What is the InChIKey of (2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-[[2-(4-fluorophenyl)acetyl]amino]butanediamide?
The InChIKey is DDKULVADLPTYQQ-VMPREFPWSA-N. The full InChI is InChI=1S/C34H40ClFN4O4/c1-34(2,3)22-38-30(41)20-29(39-31(42)19-24-13-16-26(36)17-14-24)33(44)40-28(18-15-23-9-5-4-6-10-23)32(43)37-21-25-11-7-8-12-27(25)35/h4-14,16-17,28-29H,15,18-22H2,1-3H3,(H,37,43)(H,38,41)(H,39,42)(H,40,44)/t28-,29-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-[[2-(4-fluorophenyl)acetyl]amino]butanediamide?
(2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-[[2-(4-fluorophenyl)acetyl]amino]butanediamide has a molecular weight of 623.17 g/mol, XLogP of 4.49, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-[[2-(4-fluorophenyl)acetyl]amino]butanediamide is sourced from PubChem (CID 90665964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).