bis(carbon dioxide);methyl 3-[[(2R,3R,6R)-2,3-dihydroxy-6-methyl-4-oxo-7-phenylheptanoyl]amino]-5-methylbenzoate

C25H27NO10 — CID 91342911

IUPACbis(carbon dioxide);methyl 3-[[(2R,3R,6R)-2,3-dihydroxy-6-methyl-4-oxo-7-phenylheptanoyl]amino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)cc(NC(=O)[C@H](O)[C@@H](O)C(=O)C[C@H](C)Cc2ccccc2)c1.O=C=O.O=C=O
InChIInChI=1S/C23H27NO6.2CO2/c1-14(9-16-7-5-4-6-8-16)12-19(25)20(26)21(27)22(28)24-18-11-15(2)10-17(13-18)23(29)30-3;2*2-1-3/h4-8,10-11,13-14,20-21,26-27H,9,12H2,1-3H3,(H,24,28);;/t14-,20+,21-;;/m1../s1
InChIKeyWPFQGXQJELXVLI-LVPMKQPGSA-N
MW501.49 g/mol
LogP1.11
Rot. Bonds9

About bis(carbon dioxide);methyl 3-[[(2R,3R,6R)-2,3-dihydroxy-6-methyl-4-oxo-7-phenylheptanoyl]amino]-5-methylbenzoate

bis(carbon dioxide);methyl 3-[[(2R,3R,6R)-2,3-dihydroxy-6-methyl-4-oxo-7-phenylheptanoyl]amino]-5-methylbenzoate (PubChem CID 91342911) has the molecular formula C25H27NO10 and a molecular weight of 501.49 g/mol. Its IUPAC name is bis(carbon dioxide);methyl 3-[[(2R,3R,6R)-2,3-dihydroxy-6-methyl-4-oxo-7-phenylheptanoyl]amino]-5-methylbenzoate.

Molecular Properties

Compound Namebis(carbon dioxide);methyl 3-[[(2R,3R,6R)-2,3-dihydroxy-6-methyl-4-oxo-7-phenylheptanoyl]amino]-5-methylbenzoate
PubChem CID91342911
Molecular FormulaC25H27NO10
Molecular Weight501.49 g/mol
Exact Mass501.16
IUPAC Namebis(carbon dioxide);methyl 3-[[(2R,3R,6R)-2,3-dihydroxy-6-methyl-4-oxo-7-phenylheptanoyl]amino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)cc(NC(=O)[C@H](O)[C@@H](O)C(=O)C[C@H](C)Cc2ccccc2)c1.O=C=O.O=C=O
InChIInChI=1S/C23H27NO6.2CO2/c1-14(9-16-7-5-4-6-8-16)12-19(25)20(26)21(27)22(28)24-18-11-15(2)10-17(13-18)23(29)30-3;2*2-1-3/h4-8,10-11,13-14,20-21,26-27H,9,12H2,1-3H3,(H,24,28);;/t14-,20+,21-;;/m1../s1
InChIKeyWPFQGXQJELXVLI-LVPMKQPGSA-N
XLogP1.11
TPSA181.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze bis(carbon dioxide);methyl 3-[[(2R,3R,6R)-2,3-dihydroxy-6-methyl-4-oxo-7-phenylheptanoyl]amino]-5-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

carbon dioxide;(2R,3R,6R)-2,3-dihydroxy-6-methyl-N-naphthalen-2-yl-4-oxo-7-phenylheptanamide
CID 91613183
methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate
CID 160724491
dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate
CID 668857
dimethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 10742445
methyl 3-methyl-5-(2-methylpropyl)benzoate
CID 118269257
methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406
dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-3-oxo-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 3394738
dimethyl 5-[[(2S)-2-phenoxypropanoyl]amino]benzene-1,3-dicarboxylate
CID 1353243
dimethyl 5-[[(2S)-2-phenylsulfanylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 26364886
dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate
CID 71122038
dimethyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 94861067
dimethyl 5-[[(2R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 94862963

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);methyl 3-[[(2R,3R,6R)-2,3-dihydroxy-6-methyl-4-oxo-7-phenylheptanoyl]amino]-5-methylbenzoate?
The IUPAC name of bis(carbon dioxide);methyl 3-[[(2R,3R,6R)-2,3-dihydroxy-6-methyl-4-oxo-7-phenylheptanoyl]amino]-5-methylbenzoate (CID 91342911) is bis(carbon dioxide);methyl 3-[[(2R,3R,6R)-2,3-dihydroxy-6-methyl-4-oxo-7-phenylheptanoyl]amino]-5-methylbenzoate.
What is the SMILES notation for bis(carbon dioxide);methyl 3-[[(2R,3R,6R)-2,3-dihydroxy-6-methyl-4-oxo-7-phenylheptanoyl]amino]-5-methylbenzoate?
The canonical SMILES for bis(carbon dioxide);methyl 3-[[(2R,3R,6R)-2,3-dihydroxy-6-methyl-4-oxo-7-phenylheptanoyl]amino]-5-methylbenzoate is COC(=O)c1cc(C)cc(NC(=O)[C@H](O)[C@@H](O)C(=O)C[C@H](C)Cc2ccccc2)c1.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);methyl 3-[[(2R,3R,6R)-2,3-dihydroxy-6-methyl-4-oxo-7-phenylheptanoyl]amino]-5-methylbenzoate?
The InChIKey is WPFQGXQJELXVLI-LVPMKQPGSA-N. The full InChI is InChI=1S/C23H27NO6.2CO2/c1-14(9-16-7-5-4-6-8-16)12-19(25)20(26)21(27)22(28)24-18-11-15(2)10-17(13-18)23(29)30-3;2*2-1-3/h4-8,10-11,13-14,20-21,26-27H,9,12H2,1-3H3,(H,24,28);;/t14-,20+,21-;;/m1../s1.
What are the key properties of bis(carbon dioxide);methyl 3-[[(2R,3R,6R)-2,3-dihydroxy-6-methyl-4-oxo-7-phenylheptanoyl]amino]-5-methylbenzoate?
bis(carbon dioxide);methyl 3-[[(2R,3R,6R)-2,3-dihydroxy-6-methyl-4-oxo-7-phenylheptanoyl]amino]-5-methylbenzoate has a molecular weight of 501.49 g/mol, XLogP of 1.11, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);methyl 3-[[(2R,3R,6R)-2,3-dihydroxy-6-methyl-4-oxo-7-phenylheptanoyl]amino]-5-methylbenzoate is sourced from PubChem (CID 91342911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).