methyl 4-methyl-2-[[6-oxo-6-phenyl-4-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate

C27H34N2O6 — CID 123478644

IUPACmethyl 4-methyl-2-[[6-oxo-6-phenyl-4-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CCC(CC(=O)c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H34N2O6/c1-19(2)16-23(26(32)34-3)29-25(31)15-14-22(17-24(30)21-12-8-5-9-13-21)28-27(33)35-18-20-10-6-4-7-11-20/h4-13,19,22-23H,14-18H2,1-3H3,(H,28,33)(H,29,31)
InChIKeyQAEASUCBTBEWSE-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.04
Rot. Bonds13

About methyl 4-methyl-2-[[6-oxo-6-phenyl-4-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate

methyl 4-methyl-2-[[6-oxo-6-phenyl-4-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate (PubChem CID 123478644) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is methyl 4-methyl-2-[[6-oxo-6-phenyl-4-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[6-oxo-6-phenyl-4-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate
PubChem CID123478644
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Namemethyl 4-methyl-2-[[6-oxo-6-phenyl-4-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CCC(CC(=O)c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H34N2O6/c1-19(2)16-23(26(32)34-3)29-25(31)15-14-22(17-24(30)21-12-8-5-9-13-21)28-27(33)35-18-20-10-6-4-7-11-20/h4-13,19,22-23H,14-18H2,1-3H3,(H,28,33)(H,29,31)
InChIKeyQAEASUCBTBEWSE-UHFFFAOYSA-N
XLogP4.04
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-methyl-2-[[6-oxo-6-phenyl-4-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate with MolForge

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Related Compounds

methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400
methyl 4-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]pentanoate
CID 51072605
methyl (2S)-4-methyl-2-[[(5S)-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate
CID 11329162
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl N-[(2S)-1-fluoro-5-oxo-5-(propan-2-ylamino)pentan-2-yl]carbamate
CID 13477585
(2S,3S)-2-amino-3-methylpentanoic acid;methyl (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 18659614
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
methyl (2S)-2-[3-[methoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinothioyl]propanoylamino]-4-methylpentanoate
CID 72702109
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
methyl (2S)-2-[[6-methyl-2-oxo-4-(phenylmethoxycarbonylamino)heptanoyl]amino]-3-phenylpropanoate
CID 177479953
methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate
CID 561751
benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate
CID 11780822

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[6-oxo-6-phenyl-4-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[[6-oxo-6-phenyl-4-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate (CID 123478644) is methyl 4-methyl-2-[[6-oxo-6-phenyl-4-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[[6-oxo-6-phenyl-4-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[[6-oxo-6-phenyl-4-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate is COC(=O)C(CC(C)C)NC(=O)CCC(CC(=O)c1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 4-methyl-2-[[6-oxo-6-phenyl-4-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate?
The InChIKey is QAEASUCBTBEWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-19(2)16-23(26(32)34-3)29-25(31)15-14-22(17-24(30)21-12-8-5-9-13-21)28-27(33)35-18-20-10-6-4-7-11-20/h4-13,19,22-23H,14-18H2,1-3H3,(H,28,33)(H,29,31).
What are the key properties of methyl 4-methyl-2-[[6-oxo-6-phenyl-4-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate?
methyl 4-methyl-2-[[6-oxo-6-phenyl-4-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate has a molecular weight of 482.58 g/mol, XLogP of 4.04, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[6-oxo-6-phenyl-4-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate is sourced from PubChem (CID 123478644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).