methyl 2-[[4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-2,5-bis(2-phenylethynyl)benzoyl]amino]-4-methylpentanoate

C38H40N2O6 — CID 102042028

IUPACmethyl 2-[[4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-2,5-bis(2-phenylethynyl)benzoyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1cc(C#Cc2ccccc2)c(C(=O)NC(CC(C)C)C(=O)OC)cc1C#Cc1ccccc1
InChIInChI=1S/C38H40N2O6/c1-25(2)21-33(37(43)45-5)39-35(41)31-23-30(20-18-28-15-11-8-12-16-28)32(24-29(31)19-17-27-13-9-7-10-14-27)36(42)40-34(22-26(3)4)38(44)46-6/h7-16,23-26,33-34H,21-22H2,1-6H3,(H,39,41)(H,40,42)
InChIKeyGKIWTCSTOPYDCU-UHFFFAOYSA-N
MW620.75 g/mol
LogP5.12
Rot. Bonds10

About methyl 2-[[4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-2,5-bis(2-phenylethynyl)benzoyl]amino]-4-methylpentanoate

methyl 2-[[4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-2,5-bis(2-phenylethynyl)benzoyl]amino]-4-methylpentanoate (PubChem CID 102042028) has the molecular formula C38H40N2O6 and a molecular weight of 620.75 g/mol. Its IUPAC name is methyl 2-[[4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-2,5-bis(2-phenylethynyl)benzoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-2,5-bis(2-phenylethynyl)benzoyl]amino]-4-methylpentanoate
PubChem CID102042028
Molecular FormulaC38H40N2O6
Molecular Weight620.75 g/mol
Exact Mass620.29
IUPAC Namemethyl 2-[[4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-2,5-bis(2-phenylethynyl)benzoyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1cc(C#Cc2ccccc2)c(C(=O)NC(CC(C)C)C(=O)OC)cc1C#Cc1ccccc1
InChIInChI=1S/C38H40N2O6/c1-25(2)21-33(37(43)45-5)39-35(41)31-23-30(20-18-28-15-11-8-12-16-28)32(24-29(31)19-17-27-13-9-7-10-14-27)36(42)40-34(22-26(3)4)38(44)46-6/h7-16,23-26,33-34H,21-22H2,1-6H3,(H,39,41)(H,40,42)
InChIKeyGKIWTCSTOPYDCU-UHFFFAOYSA-N
XLogP5.12
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-2,5-bis(2-phenylethynyl)benzoyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate
CID 1224241
methyl (2S)-2-[(2-amino-5-methylbenzoyl)amino]-4-methylpentanoate
CID 103954859
methyl 2-[[2-(2-hydroxyphenyl)sulfanylacetyl]amino]-4-methylpentanoate
CID 3271694
methyl 2-[(3-amino-3-phenylpropanoyl)amino]-4-methylpentanoate
CID 43704276
methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 59948585
methyl 2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 20624047
methyl 2-[(2-bromo-3-methylbenzoyl)amino]-4-methylpentanoate
CID 103852803
methyl 2-[(4-fluoro-2-methylbenzoyl)amino]-4-methylpentanoate
CID 115745150
methyl (2S)-4-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]pentanoate
CID 7299498
methyl (2R)-4-methyl-2-(phenylcarbamoylamino)pentanoate
CID 721455
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] benzoate
CID 9018914
methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate
CID 51072605

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-2,5-bis(2-phenylethynyl)benzoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-2,5-bis(2-phenylethynyl)benzoyl]amino]-4-methylpentanoate (CID 102042028) is methyl 2-[[4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-2,5-bis(2-phenylethynyl)benzoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-2,5-bis(2-phenylethynyl)benzoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-2,5-bis(2-phenylethynyl)benzoyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)c1cc(C#Cc2ccccc2)c(C(=O)NC(CC(C)C)C(=O)OC)cc1C#Cc1ccccc1.
What is the InChIKey of methyl 2-[[4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-2,5-bis(2-phenylethynyl)benzoyl]amino]-4-methylpentanoate?
The InChIKey is GKIWTCSTOPYDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O6/c1-25(2)21-33(37(43)45-5)39-35(41)31-23-30(20-18-28-15-11-8-12-16-28)32(24-29(31)19-17-27-13-9-7-10-14-27)36(42)40-34(22-26(3)4)38(44)46-6/h7-16,23-26,33-34H,21-22H2,1-6H3,(H,39,41)(H,40,42).
What are the key properties of methyl 2-[[4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-2,5-bis(2-phenylethynyl)benzoyl]amino]-4-methylpentanoate?
methyl 2-[[4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-2,5-bis(2-phenylethynyl)benzoyl]amino]-4-methylpentanoate has a molecular weight of 620.75 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoyl]-2,5-bis(2-phenylethynyl)benzoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 102042028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).