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

C37H47FN4O5 — CID 10009410

IUPAC(2R)-N-[(2R,4R,5R)-5-[[2-(4-fluoro-2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
SMILESCc1cc(F)cc(C)c1OCC(=O)N[C@H](Cc1ccccc1)[C@H](O)C[C@@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)N1CCCNC1=O
InChIInChI=1S/C37H47FN4O5/c1-24(2)34(42-17-11-16-39-37(42)46)36(45)40-30(20-27-12-7-5-8-13-27)22-32(43)31(21-28-14-9-6-10-15-28)41-33(44)23-47-35-25(3)18-29(38)19-26(35)4/h5-10,12-15,18-19,24,30-32,34,43H,11,16-17,20-23H2,1-4H3,(H,39,46)(H,40,45)(H,41,44)/t30-,31-,32-,34-/m1/s1
InChIKeyBDBQNBWIQSASDU-UKNNOAMWSA-N
MW646.80 g/mol
LogP4.47
Rot. Bonds15

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

(2R)-N-[(2R,4R,5R)-5-[[2-(4-fluoro-2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide (PubChem CID 10009410) has the molecular formula C37H47FN4O5 and a molecular weight of 646.80 g/mol. Its IUPAC name is (2R)-N-[(2R,4R,5R)-5-[[2-(4-fluoro-2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide.

Molecular Properties

Compound Name(2R)-N-[(2R,4R,5R)-5-[[2-(4-fluoro-2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
PubChem CID10009410
Molecular FormulaC37H47FN4O5
Molecular Weight646.80 g/mol
Exact Mass646.35
IUPAC Name(2R)-N-[(2R,4R,5R)-5-[[2-(4-fluoro-2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
SMILESCc1cc(F)cc(C)c1OCC(=O)N[C@H](Cc1ccccc1)[C@H](O)C[C@@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)N1CCCNC1=O
InChIInChI=1S/C37H47FN4O5/c1-24(2)34(42-17-11-16-39-37(42)46)36(45)40-30(20-27-12-7-5-8-13-27)22-32(43)31(21-28-14-9-6-10-15-28)41-33(44)23-47-35-25(3)18-29(38)19-26(35)4/h5-10,12-15,18-19,24,30-32,34,43H,11,16-17,20-23H2,1-4H3,(H,39,46)(H,40,45)(H,41,44)/t30-,31-,32-,34-/m1/s1
InChIKeyBDBQNBWIQSASDU-UKNNOAMWSA-N
XLogP4.47
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.80
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R,4R,5R)-5-[[2-(4-fluoro-2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide?
The IUPAC name of (2R)-N-[(2R,4R,5R)-5-[[2-(4-fluoro-2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide (CID 10009410) is (2R)-N-[(2R,4R,5R)-5-[[2-(4-fluoro-2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide.
What is the SMILES notation for (2R)-N-[(2R,4R,5R)-5-[[2-(4-fluoro-2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide?
The canonical SMILES for (2R)-N-[(2R,4R,5R)-5-[[2-(4-fluoro-2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide is Cc1cc(F)cc(C)c1OCC(=O)N[C@H](Cc1ccccc1)[C@H](O)C[C@@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)N1CCCNC1=O.
What is the InChIKey of (2R)-N-[(2R,4R,5R)-5-[[2-(4-fluoro-2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide?
The InChIKey is BDBQNBWIQSASDU-UKNNOAMWSA-N. The full InChI is InChI=1S/C37H47FN4O5/c1-24(2)34(42-17-11-16-39-37(42)46)36(45)40-30(20-27-12-7-5-8-13-27)22-32(43)31(21-28-14-9-6-10-15-28)41-33(44)23-47-35-25(3)18-29(38)19-26(35)4/h5-10,12-15,18-19,24,30-32,34,43H,11,16-17,20-23H2,1-4H3,(H,39,46)(H,40,45)(H,41,44)/t30-,31-,32-,34-/m1/s1.
What are the key properties of (2R)-N-[(2R,4R,5R)-5-[[2-(4-fluoro-2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide?
(2R)-N-[(2R,4R,5R)-5-[[2-(4-fluoro-2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide has a molecular weight of 646.80 g/mol, XLogP of 4.47, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R,4R,5R)-5-[[2-(4-fluoro-2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide is sourced from PubChem (CID 10009410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).