[(3S)-3-[[(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-2-oxobutyl] 2,4,6-trimethylbenzoate

C28H34N2O7 — CID 10324072

IUPAC[(3S)-3-[[(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-2-oxobutyl] 2,4,6-trimethylbenzoate
SMILESCOC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)COC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C28H34N2O7/c1-17-13-18(2)26(19(3)14-17)28(35)37-16-23(31)20(4)29-27(34)22(15-21-9-7-6-8-10-21)30-24(32)11-12-25(33)36-5/h6-10,13-14,20,22H,11-12,15-16H2,1-5H3,(H,29,34)(H,30,32)/t20-,22-/m0/s1
InChIKeyXRLVOPPAVKATBE-UNMCSNQZSA-N
MW510.59 g/mol
LogP2.52
Rot. Bonds12

About [(3S)-3-[[(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-2-oxobutyl] 2,4,6-trimethylbenzoate

[(3S)-3-[[(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-2-oxobutyl] 2,4,6-trimethylbenzoate (PubChem CID 10324072) has the molecular formula C28H34N2O7 and a molecular weight of 510.59 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-2-oxobutyl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[(3S)-3-[[(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-2-oxobutyl] 2,4,6-trimethylbenzoate
PubChem CID10324072
Molecular FormulaC28H34N2O7
Molecular Weight510.59 g/mol
Exact Mass510.24
IUPAC Name[(3S)-3-[[(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-2-oxobutyl] 2,4,6-trimethylbenzoate
SMILESCOC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)COC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C28H34N2O7/c1-17-13-18(2)26(19(3)14-17)28(35)37-16-23(31)20(4)29-27(34)22(15-21-9-7-6-8-10-21)30-24(32)11-12-25(33)36-5/h6-10,13-14,20,22H,11-12,15-16H2,1-5H3,(H,29,34)(H,30,32)/t20-,22-/m0/s1
InChIKeyXRLVOPPAVKATBE-UNMCSNQZSA-N
XLogP2.52
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S)-7-(methylamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl] 2,4,6-trimethylbenzoate
CID 155182013
methyl 2-[[3-phenyl-2-(6-phenylhexanoylamino)propanoyl]amino]propanoate
CID 123314292
methyl 2-[[2-[(5-amino-4-oxo-6-phenylhexanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 123988740
[(3S)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butyl] 4-methoxybenzoate
CID 15017771
4-[[7-(2,6-dimethylbenzoyl)oxy-6-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl]amino]-4-oxobutanoic acid
CID 130345425
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-methylbenzoate
CID 55397418
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
CID 134824914
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 55397412
methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 7326220
(2-anilino-2-oxoethyl) 2,4,6-trimethylbenzoate
CID 7472995
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-2-oxobutyl] 2,4,6-trimethylbenzoate?
The IUPAC name of [(3S)-3-[[(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-2-oxobutyl] 2,4,6-trimethylbenzoate (CID 10324072) is [(3S)-3-[[(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-2-oxobutyl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [(3S)-3-[[(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-2-oxobutyl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [(3S)-3-[[(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-2-oxobutyl] 2,4,6-trimethylbenzoate is COC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)COC(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of [(3S)-3-[[(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-2-oxobutyl] 2,4,6-trimethylbenzoate?
The InChIKey is XRLVOPPAVKATBE-UNMCSNQZSA-N. The full InChI is InChI=1S/C28H34N2O7/c1-17-13-18(2)26(19(3)14-17)28(35)37-16-23(31)20(4)29-27(34)22(15-21-9-7-6-8-10-21)30-24(32)11-12-25(33)36-5/h6-10,13-14,20,22H,11-12,15-16H2,1-5H3,(H,29,34)(H,30,32)/t20-,22-/m0/s1.
What are the key properties of [(3S)-3-[[(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-2-oxobutyl] 2,4,6-trimethylbenzoate?
[(3S)-3-[[(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-2-oxobutyl] 2,4,6-trimethylbenzoate has a molecular weight of 510.59 g/mol, XLogP of 2.52, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-2-oxobutyl] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 10324072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).