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

C38H50N4O5 — CID 3010242

IUPAC(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-methyl-2-oxo-1,3-diazinan-1-yl)butanamide
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCN(C)C1=O
InChIInChI=1S/C38H50N4O5/c1-26(2)35(42-21-13-20-41(5)38(42)46)37(45)39-31(22-29-16-8-6-9-17-29)24-33(43)32(23-30-18-10-7-11-19-30)40-34(44)25-47-36-27(3)14-12-15-28(36)4/h6-12,14-19,26,31-33,35,43H,13,20-25H2,1-5H3,(H,39,45)(H,40,44)/t31-,32-,33-,35-/m0/s1
InChIKeyUDZJYEUABYTYDF-TUCRWICHSA-N
MW642.84 g/mol
LogP4.67
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-(3-methyl-2-oxo-1,3-diazinan-1-yl)butanamide

(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-methyl-2-oxo-1,3-diazinan-1-yl)butanamide (PubChem CID 3010242) has the molecular formula C38H50N4O5 and a molecular weight of 642.84 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-(3-methyl-2-oxo-1,3-diazinan-1-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-(3-methyl-2-oxo-1,3-diazinan-1-yl)butanamide
PubChem CID3010242
Molecular FormulaC38H50N4O5
Molecular Weight642.84 g/mol
Exact Mass642.38
IUPAC Name(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-methyl-2-oxo-1,3-diazinan-1-yl)butanamide
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCN(C)C1=O
InChIInChI=1S/C38H50N4O5/c1-26(2)35(42-21-13-20-41(5)38(42)46)37(45)39-31(22-29-16-8-6-9-17-29)24-33(43)32(23-30-18-10-7-11-19-30)40-34(44)25-47-36-27(3)14-12-15-28(36)4/h6-12,14-19,26,31-33,35,43H,13,20-25H2,1-5H3,(H,39,45)(H,40,44)/t31-,32-,33-,35-/m0/s1
InChIKeyUDZJYEUABYTYDF-TUCRWICHSA-N
XLogP4.67
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.84
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-methyl-2-oxo-1,3-diazinan-1-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-(3-methyl-2-oxo-1,3-diazinan-1-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-(3-methyl-2-oxo-1,3-diazinan-1-yl)butanamide (CID 3010242) is (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-methyl-2-oxo-1,3-diazinan-1-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-(3-methyl-2-oxo-1,3-diazinan-1-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-(3-methyl-2-oxo-1,3-diazinan-1-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)N1CCCN(C)C1=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-(3-methyl-2-oxo-1,3-diazinan-1-yl)butanamide?
The InChIKey is UDZJYEUABYTYDF-TUCRWICHSA-N. The full InChI is InChI=1S/C38H50N4O5/c1-26(2)35(42-21-13-20-41(5)38(42)46)37(45)39-31(22-29-16-8-6-9-17-29)24-33(43)32(23-30-18-10-7-11-19-30)40-34(44)25-47-36-27(3)14-12-15-28(36)4/h6-12,14-19,26,31-33,35,43H,13,20-25H2,1-5H3,(H,39,45)(H,40,44)/t31-,32-,33-,35-/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-(3-methyl-2-oxo-1,3-diazinan-1-yl)butanamide?
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-methyl-2-oxo-1,3-diazinan-1-yl)butanamide has a molecular weight of 642.84 g/mol, XLogP of 4.67, 15 rotatable bonds, 3 hydrogen bond donors, and 5 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-(3-methyl-2-oxo-1,3-diazinan-1-yl)butanamide is sourced from PubChem (CID 3010242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).