N-[6-cyclohepta-2,4-dien-6-yn-1-yl-5-[[2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetyl]amino]-4-hydroxy-1-phenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide

C38H50N4O5 — CID 149281625

IUPACN-[6-cyclohepta-2,4-dien-6-yn-1-yl-5-[[2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetyl]amino]-4-hydroxy-1-phenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
SMILESCC1=C(OCC(=O)NC(CC2C#CC=CC=C2)C(O)CC(Cc2ccccc2)NC(=O)C(C(C)C)N2CCCNC2=O)C(C)CC=C1
InChIInChI=1S/C38H50N4O5/c1-26(2)35(42-21-13-20-39-38(42)46)37(45)40-31(22-29-16-10-7-11-17-29)24-33(43)32(23-30-18-8-5-6-9-19-30)41-34(44)25-47-36-27(3)14-12-15-28(36)4/h5-8,10-12,14,16-18,26,28,30-33,35,43H,13,15,20-25H2,1-4H3,(H,39,46)(H,40,45)(H,41,44)
InChIKeyXTBKPYYTLACMPC-UHFFFAOYSA-N
MW642.84 g/mol
LogP4.41
Rot. Bonds15

About N-[6-cyclohepta-2,4-dien-6-yn-1-yl-5-[[2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetyl]amino]-4-hydroxy-1-phenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide

N-[6-cyclohepta-2,4-dien-6-yn-1-yl-5-[[2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetyl]amino]-4-hydroxy-1-phenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide (PubChem CID 149281625) has the molecular formula C38H50N4O5 and a molecular weight of 642.84 g/mol. Its IUPAC name is N-[6-cyclohepta-2,4-dien-6-yn-1-yl-5-[[2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetyl]amino]-4-hydroxy-1-phenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide.

Molecular Properties

Compound NameN-[6-cyclohepta-2,4-dien-6-yn-1-yl-5-[[2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetyl]amino]-4-hydroxy-1-phenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
PubChem CID149281625
Molecular FormulaC38H50N4O5
Molecular Weight642.84 g/mol
Exact Mass642.38
IUPAC NameN-[6-cyclohepta-2,4-dien-6-yn-1-yl-5-[[2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetyl]amino]-4-hydroxy-1-phenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
SMILESCC1=C(OCC(=O)NC(CC2C#CC=CC=C2)C(O)CC(Cc2ccccc2)NC(=O)C(C(C)C)N2CCCNC2=O)C(C)CC=C1
InChIInChI=1S/C38H50N4O5/c1-26(2)35(42-21-13-20-39-38(42)46)37(45)40-31(22-29-16-10-7-11-17-29)24-33(43)32(23-30-18-8-5-6-9-19-30)41-34(44)25-47-36-27(3)14-12-15-28(36)4/h5-8,10-12,14,16-18,26,28,30-33,35,43H,13,15,20-25H2,1-4H3,(H,39,46)(H,40,45)(H,41,44)
InChIKeyXTBKPYYTLACMPC-UHFFFAOYSA-N
XLogP4.41
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.84
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[6-cyclohepta-2,4-dien-6-yn-1-yl-5-[[2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetyl]amino]-4-hydroxy-1-phenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide with MolForge

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Related Compounds

N-[(2R,4R,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
CID 169442991
(2R)-N-[(2R,4R,5R)-5-[[2-(3,5-dimethoxyphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
CID 101161866
[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamic acid
CID 67977471
disodium;[(2S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl]oxymethyl phosphate
CID 11556831
calcium;disodium;bis([(2S,3S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl]oxymethyl phosphate)
CID 140556636
calcium 1-[(2S,5S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-5-[[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]amino]-1,6-diphenylhexan-3-yl]oxyethyl phosphate
CID 11657863
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,3-dioxopiperazin-1-yl)-3-methylbutanamide
CID 3010249
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 3010248
(2S)-N-[(2S,4S,5S)-1,1-dideuterio-4-hydroxy-1-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-5-[[2-[3,4,5-trideuterio-2,6-bis(trideuteriomethyl)phenoxy]acetyl]amino]hexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
CID 46212611
N-[(2S,4S,5S)-5-[amino(phenyl)methyl]-7-(2,6-dimethylphenoxy)-4-hydroxy-6-oxo-1-phenylheptan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
CID 66765792
2-(2,6-dimethylphenoxy)-N-[3-hydroxy-5-[[1-hydroxy-4-methyl-3-(2-oxo-1,3-diazinan-1-yl)pentyl]amino]-1,6-diphenylhexan-2-yl]acetamide
CID 123426785
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-sulfanylideneimidazolidin-1-yl)butanamide
CID 3010244

Frequently Asked Questions

What is the IUPAC name of N-[6-cyclohepta-2,4-dien-6-yn-1-yl-5-[[2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetyl]amino]-4-hydroxy-1-phenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide?
The IUPAC name of N-[6-cyclohepta-2,4-dien-6-yn-1-yl-5-[[2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetyl]amino]-4-hydroxy-1-phenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide (CID 149281625) is N-[6-cyclohepta-2,4-dien-6-yn-1-yl-5-[[2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetyl]amino]-4-hydroxy-1-phenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide.
What is the SMILES notation for N-[6-cyclohepta-2,4-dien-6-yn-1-yl-5-[[2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetyl]amino]-4-hydroxy-1-phenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide?
The canonical SMILES for N-[6-cyclohepta-2,4-dien-6-yn-1-yl-5-[[2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetyl]amino]-4-hydroxy-1-phenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide is CC1=C(OCC(=O)NC(CC2C#CC=CC=C2)C(O)CC(Cc2ccccc2)NC(=O)C(C(C)C)N2CCCNC2=O)C(C)CC=C1.
What is the InChIKey of N-[6-cyclohepta-2,4-dien-6-yn-1-yl-5-[[2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetyl]amino]-4-hydroxy-1-phenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide?
The InChIKey is XTBKPYYTLACMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N4O5/c1-26(2)35(42-21-13-20-39-38(42)46)37(45)40-31(22-29-16-10-7-11-17-29)24-33(43)32(23-30-18-8-5-6-9-19-30)41-34(44)25-47-36-27(3)14-12-15-28(36)4/h5-8,10-12,14,16-18,26,28,30-33,35,43H,13,15,20-25H2,1-4H3,(H,39,46)(H,40,45)(H,41,44).
What are the key properties of N-[6-cyclohepta-2,4-dien-6-yn-1-yl-5-[[2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetyl]amino]-4-hydroxy-1-phenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide?
N-[6-cyclohepta-2,4-dien-6-yn-1-yl-5-[[2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetyl]amino]-4-hydroxy-1-phenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide has a molecular weight of 642.84 g/mol, XLogP of 4.41, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-cyclohepta-2,4-dien-6-yn-1-yl-5-[[2-(2,6-dimethylcyclohexa-1,3-dien-1-yl)oxyacetyl]amino]-4-hydroxy-1-phenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide is sourced from PubChem (CID 149281625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).