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

C28H37ClN4O4 — CID 90665968

IUPAC(2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)butanediamide
SMILESC[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C28H37ClN4O4/c1-19(26(36)30-17-21-12-8-9-13-22(21)29)32-27(37)23(16-25(35)31-18-28(2,3)4)33-24(34)15-14-20-10-6-5-7-11-20/h5-13,19,23H,14-18H2,1-4H3,(H,30,36)(H,31,35)(H,32,37)(H,33,34)/t19-,23-/m0/s1
InChIKeyHALFUHGLELUWHY-CVDCTZTESA-N
MW529.08 g/mol
LogP3.13
Rot. Bonds12

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

(2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)butanediamide (PubChem CID 90665968) has the molecular formula C28H37ClN4O4 and a molecular weight of 529.08 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)butanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)butanediamide
PubChem CID90665968
Molecular FormulaC28H37ClN4O4
Molecular Weight529.08 g/mol
Exact Mass528.25
IUPAC Name(2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)butanediamide
SMILESC[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C28H37ClN4O4/c1-19(26(36)30-17-21-12-8-9-13-22(21)29)32-27(37)23(16-25(35)31-18-28(2,3)4)33-24(34)15-14-20-10-6-5-7-11-20/h5-13,19,23H,14-18H2,1-4H3,(H,30,36)(H,31,35)(H,32,37)(H,33,34)/t19-,23-/m0/s1
InChIKeyHALFUHGLELUWHY-CVDCTZTESA-N
XLogP3.13
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.08
LogP ≤ 53.13
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-oxopropan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)butanediamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)butanediamide (CID 90665968) is (2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)butanediamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)butanediamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)butanediamide is C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1ccccc1Cl.
What is the InChIKey of (2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)butanediamide?
The InChIKey is HALFUHGLELUWHY-CVDCTZTESA-N. The full InChI is InChI=1S/C28H37ClN4O4/c1-19(26(36)30-17-21-12-8-9-13-22(21)29)32-27(37)23(16-25(35)31-18-28(2,3)4)33-24(34)15-14-20-10-6-5-7-11-20/h5-13,19,23H,14-18H2,1-4H3,(H,30,36)(H,31,35)(H,32,37)(H,33,34)/t19-,23-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)butanediamide?
(2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)butanediamide has a molecular weight of 529.08 g/mol, XLogP of 3.13, 12 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-oxopropan-2-yl]-N'-(2,2-dimethylpropyl)-2-(3-phenylpropanoylamino)butanediamide is sourced from PubChem (CID 90665968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).