(2S)-2-amino-N-[(2S)-1-[2-(4-bromophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,3-dimethylbutanamide

C23H30BrN3O2 — CID 122201423

IUPAC(2S)-2-amino-N-[(2S)-1-[2-(4-bromophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,3-dimethylbutanamide
SMILESCC(C)[C@H](N)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCc1ccc(Br)cc1
InChIInChI=1S/C23H30BrN3O2/c1-16(2)21(25)23(29)27(3)20(15-18-7-5-4-6-8-18)22(28)26-14-13-17-9-11-19(24)12-10-17/h4-12,16,20-21H,13-15,25H2,1-3H3,(H,26,28)/t20-,21-/m0/s1
InChIKeyQMKHWHAVVIRFNZ-SFTDATJTSA-N
MW460.42 g/mol
LogP3.16
Rot. Bonds9

About (2S)-2-amino-N-[(2S)-1-[2-(4-bromophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,3-dimethylbutanamide

(2S)-2-amino-N-[(2S)-1-[2-(4-bromophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,3-dimethylbutanamide (PubChem CID 122201423) has the molecular formula C23H30BrN3O2 and a molecular weight of 460.42 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[2-(4-bromophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[2-(4-bromophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,3-dimethylbutanamide
PubChem CID122201423
Molecular FormulaC23H30BrN3O2
Molecular Weight460.42 g/mol
Exact Mass459.15
IUPAC Name(2S)-2-amino-N-[(2S)-1-[2-(4-bromophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,3-dimethylbutanamide
SMILESCC(C)[C@H](N)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCc1ccc(Br)cc1
InChIInChI=1S/C23H30BrN3O2/c1-16(2)21(25)23(29)27(3)20(15-18-7-5-4-6-8-18)22(28)26-14-13-17-9-11-19(24)12-10-17/h4-12,16,20-21H,13-15,25H2,1-3H3,(H,26,28)/t20-,21-/m0/s1
InChIKeyQMKHWHAVVIRFNZ-SFTDATJTSA-N
XLogP3.16
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[2-(4-bromophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[2-(4-bromophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,3-dimethylbutanamide (CID 122201423) is (2S)-2-amino-N-[(2S)-1-[2-(4-bromophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[2-(4-bromophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[2-(4-bromophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,3-dimethylbutanamide is CC(C)[C@H](N)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCc1ccc(Br)cc1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[2-(4-bromophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,3-dimethylbutanamide?
The InChIKey is QMKHWHAVVIRFNZ-SFTDATJTSA-N. The full InChI is InChI=1S/C23H30BrN3O2/c1-16(2)21(25)23(29)27(3)20(15-18-7-5-4-6-8-18)22(28)26-14-13-17-9-11-19(24)12-10-17/h4-12,16,20-21H,13-15,25H2,1-3H3,(H,26,28)/t20-,21-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[2-(4-bromophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,3-dimethylbutanamide?
(2S)-2-amino-N-[(2S)-1-[2-(4-bromophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,3-dimethylbutanamide has a molecular weight of 460.42 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[2-(4-bromophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 122201423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).