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

C31H39N5O3 — CID 56998556

IUPAC(2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]butanamide
SMILESCC(C)[C@H](N)C(=O)N(C(=O)NCC1=CC=CCN1C)C(Cc1ccccc1)C1C=C(Cc2ccccc2)NO1
InChIInChI=1S/C31H39N5O3/c1-22(2)29(32)30(37)36(31(38)33-21-26-16-10-11-17-35(26)3)27(19-24-14-8-5-9-15-24)28-20-25(34-39-28)18-23-12-6-4-7-13-23/h4-16,20,22,27-29,34H,17-19,21,32H2,1-3H3,(H,33,38)/t27?,28?,29-/m0/s1
InChIKeyZDELJUDBCWDFKH-PPUMFKDSSA-N
MW529.69 g/mol
LogP3.53
Rot. Bonds10

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

(2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]butanamide (PubChem CID 56998556) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]butanamide
PubChem CID56998556
Molecular FormulaC31H39N5O3
Molecular Weight529.69 g/mol
Exact Mass529.31
IUPAC Name(2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]butanamide
SMILESCC(C)[C@H](N)C(=O)N(C(=O)NCC1=CC=CCN1C)C(Cc1ccccc1)C1C=C(Cc2ccccc2)NO1
InChIInChI=1S/C31H39N5O3/c1-22(2)29(32)30(37)36(31(38)33-21-26-16-10-11-17-35(26)3)27(19-24-14-8-5-9-15-24)28-20-25(34-39-28)18-23-12-6-4-7-13-23/h4-16,20,22,27-29,34H,17-19,21,32H2,1-3H3,(H,33,38)/t27?,28?,29-/m0/s1
InChIKeyZDELJUDBCWDFKH-PPUMFKDSSA-N
XLogP3.53
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]butanamide?
The IUPAC name of (2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]butanamide (CID 56998556) is (2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]butanamide is CC(C)[C@H](N)C(=O)N(C(=O)NCC1=CC=CCN1C)C(Cc1ccccc1)C1C=C(Cc2ccccc2)NO1.
What is the InChIKey of (2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]butanamide?
The InChIKey is ZDELJUDBCWDFKH-PPUMFKDSSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-22(2)29(32)30(37)36(31(38)33-21-26-16-10-11-17-35(26)3)27(19-24-14-8-5-9-15-24)28-20-25(34-39-28)18-23-12-6-4-7-13-23/h4-16,20,22,27-29,34H,17-19,21,32H2,1-3H3,(H,33,38)/t27?,28?,29-/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]butanamide?
(2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]butanamide has a molecular weight of 529.69 g/mol, XLogP of 3.53, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(3-benzyl-2,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-3-methyl-N-[(1-methyl-2H-pyridin-6-yl)methylcarbamoyl]butanamide is sourced from PubChem (CID 56998556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).