(2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)butanediamide

C35H43ClN4O4 — CID 90665965

IUPAC(2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)butanediamide
SMILESCC(C)(C)CNC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C35H43ClN4O4/c1-35(2,3)24-38-32(42)22-30(39-31(41)21-19-26-14-8-5-9-15-26)34(44)40-29(20-18-25-12-6-4-7-13-25)33(43)37-23-27-16-10-11-17-28(27)36/h4-17,29-30H,18-24H2,1-3H3,(H,37,43)(H,38,42)(H,39,41)(H,40,44)/t29-,30-/m0/s1
InChIKeyCSNWOMFOHRLZGI-KYJUHHDHSA-N
MW619.21 g/mol
LogP4.74
Rot. Bonds15

About (2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)butanediamide

(2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)butanediamide (PubChem CID 90665965) has the molecular formula C35H43ClN4O4 and a molecular weight of 619.21 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)butanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)butanediamide
PubChem CID90665965
Molecular FormulaC35H43ClN4O4
Molecular Weight619.21 g/mol
Exact Mass618.30
IUPAC Name(2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)butanediamide
SMILESCC(C)(C)CNC(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C35H43ClN4O4/c1-35(2,3)24-38-32(42)22-30(39-31(41)21-19-26-14-8-5-9-15-26)34(44)40-29(20-18-25-12-6-4-7-13-25)33(43)37-23-27-16-10-11-17-28(27)36/h4-17,29-30H,18-24H2,1-3H3,(H,37,43)(H,38,42)(H,39,41)(H,40,44)/t29-,30-/m0/s1
InChIKeyCSNWOMFOHRLZGI-KYJUHHDHSA-N
XLogP4.74
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.21
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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-(3-phenylpropanoylamino)butanediamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)butanediamide (CID 90665965) is (2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)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-(3-phenylpropanoylamino)butanediamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)butanediamide is CC(C)(C)CNC(=O)C[C@H](NC(=O)CCc1ccccc1)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-(3-phenylpropanoylamino)butanediamide?
The InChIKey is CSNWOMFOHRLZGI-KYJUHHDHSA-N. The full InChI is InChI=1S/C35H43ClN4O4/c1-35(2,3)24-38-32(42)22-30(39-31(41)21-19-26-14-8-5-9-15-26)34(44)40-29(20-18-25-12-6-4-7-13-25)33(43)37-23-27-16-10-11-17-28(27)36/h4-17,29-30H,18-24H2,1-3H3,(H,37,43)(H,38,42)(H,39,41)(H,40,44)/t29-,30-/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-(3-phenylpropanoylamino)butanediamide?
(2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)butanediamide has a molecular weight of 619.21 g/mol, XLogP of 4.74, 15 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-(3-phenylpropanoylamino)butanediamide is sourced from PubChem (CID 90665965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).