(2S)-2-amino-N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide

C32H41N5O3 — CID 22885979

IUPAC(2S)-2-amino-N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)N(C(=O)NCC1=CC=CC(C)N1C)C(Cc1ccccc1)C1CC(Cc2ccccc2)=NO1
InChIInChI=1S/C32H41N5O3/c1-22(2)30(33)31(38)37(32(39)34-21-27-17-11-12-23(3)36(27)4)28(19-25-15-9-6-10-16-25)29-20-26(35-40-29)18-24-13-7-5-8-14-24/h5-17,22-23,28-30H,18-21,33H2,1-4H3,(H,34,39)/t23?,28?,29?,30-/m0/s1
InChIKeyKMADHMGUNPBOJV-YODYTKNWSA-N
MW543.71 g/mol
LogP4.28
Rot. Bonds10

About (2S)-2-amino-N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide

(2S)-2-amino-N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide (PubChem CID 22885979) has the molecular formula C32H41N5O3 and a molecular weight of 543.71 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide
PubChem CID22885979
Molecular FormulaC32H41N5O3
Molecular Weight543.71 g/mol
Exact Mass543.32
IUPAC Name(2S)-2-amino-N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)N(C(=O)NCC1=CC=CC(C)N1C)C(Cc1ccccc1)C1CC(Cc2ccccc2)=NO1
InChIInChI=1S/C32H41N5O3/c1-22(2)30(33)31(38)37(32(39)34-21-27-17-11-12-23(3)36(27)4)28(19-25-15-9-6-10-16-25)29-20-26(35-40-29)18-24-13-7-5-8-14-24/h5-17,22-23,28-30H,18-21,33H2,1-4H3,(H,34,39)/t23?,28?,29?,30-/m0/s1
InChIKeyKMADHMGUNPBOJV-YODYTKNWSA-N
XLogP4.28
TPSA100.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.71
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]urea
CID 19365192
benzyl N-[(1S)-1-[(5S)-3-benzyl-4,5-dihydro-1,2-oxazol-5-yl]-2-phenylethyl]carbamate
CID 22885970
N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-2,2-dimethylpropanamide
CID 19365195
furan-2-ylmethyl N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]carbamate
CID 19365228
N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-1-phenylmethanesulfonamide
CID 19365206
(2S)-2-amino-3-methyl-N-[(2S)-1-oxo-1-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]propan-2-yl]-N-(3-phenylpropanoyl)butanamide
CID 22854685
(2R)-2-amino-3-methyl-N-(1-phenylpropan-2-yl)butanamide
CID 79012840
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
2-amino-N-benzyl-3-methylbutanamide
CID 14404632
(2R)-2-amino-N,3-dimethyl-N-(2-phenylethyl)butanamide
CID 79012795
(2R)-2-amino-3-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 11003677
(2S)-2-amino-N-(5-benzyl-1,3-thiazol-2-yl)-3-methylbutanamide
CID 119270246

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide (CID 22885979) is (2S)-2-amino-N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)N(C(=O)NCC1=CC=CC(C)N1C)C(Cc1ccccc1)C1CC(Cc2ccccc2)=NO1.
What is the InChIKey of (2S)-2-amino-N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide?
The InChIKey is KMADHMGUNPBOJV-YODYTKNWSA-N. The full InChI is InChI=1S/C32H41N5O3/c1-22(2)30(33)31(38)37(32(39)34-21-27-17-11-12-23(3)36(27)4)28(19-25-15-9-6-10-16-25)29-20-26(35-40-29)18-24-13-7-5-8-14-24/h5-17,22-23,28-30H,18-21,33H2,1-4H3,(H,34,39)/t23?,28?,29?,30-/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide?
(2S)-2-amino-N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide has a molecular weight of 543.71 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-N-[(1,2-dimethyl-2H-pyridin-6-yl)methylcarbamoyl]-3-methylbutanamide is sourced from PubChem (CID 22885979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).