(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazinan-3-yl)butanamide

C37H47N3O6 — CID 3010247

IUPAC(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazinan-3-yl)butanamide
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCOC1=O
InChIInChI=1S/C37H47N3O6/c1-25(2)34(40-19-12-20-45-37(40)44)36(43)38-30(21-28-15-7-5-8-16-28)23-32(41)31(22-29-17-9-6-10-18-29)39-33(42)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,41H,12,19-24H2,1-4H3,(H,38,43)(H,39,42)/t30-,31-,32-,34-/m0/s1
InChIKeyOXNCDJWXUFUQCY-SUGCFTRWSA-N
MW629.80 g/mol
LogP4.76
Rot. Bonds15

About (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazinan-3-yl)butanamide

(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazinan-3-yl)butanamide (PubChem CID 3010247) has the molecular formula C37H47N3O6 and a molecular weight of 629.80 g/mol. Its IUPAC name is (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazinan-3-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazinan-3-yl)butanamide
PubChem CID3010247
Molecular FormulaC37H47N3O6
Molecular Weight629.80 g/mol
Exact Mass629.35
IUPAC Name(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazinan-3-yl)butanamide
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCOC1=O
InChIInChI=1S/C37H47N3O6/c1-25(2)34(40-19-12-20-45-37(40)44)36(43)38-30(21-28-15-7-5-8-16-28)23-32(41)31(22-29-17-9-6-10-18-29)39-33(42)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,41H,12,19-24H2,1-4H3,(H,38,43)(H,39,42)/t30-,31-,32-,34-/m0/s1
InChIKeyOXNCDJWXUFUQCY-SUGCFTRWSA-N
XLogP4.76
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.80
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazinan-3-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazinan-3-yl)butanamide?
The IUPAC name of (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazinan-3-yl)butanamide (CID 3010247) is (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazinan-3-yl)butanamide.
What is the SMILES notation for (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazinan-3-yl)butanamide?
The canonical SMILES for (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazinan-3-yl)butanamide is Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCOC1=O.
What is the InChIKey of (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazinan-3-yl)butanamide?
The InChIKey is OXNCDJWXUFUQCY-SUGCFTRWSA-N. The full InChI is InChI=1S/C37H47N3O6/c1-25(2)34(40-19-12-20-45-37(40)44)36(43)38-30(21-28-15-7-5-8-16-28)23-32(41)31(22-29-17-9-6-10-18-29)39-33(42)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,41H,12,19-24H2,1-4H3,(H,38,43)(H,39,42)/t30-,31-,32-,34-/m0/s1.
What are the key properties of (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazinan-3-yl)butanamide?
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazinan-3-yl)butanamide has a molecular weight of 629.80 g/mol, XLogP of 4.76, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazinan-3-yl)butanamide is sourced from PubChem (CID 3010247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).