[(3S)-7-(methylamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl] 2,4,6-trimethylbenzoate

C35H43N3O6 — CID 155182013

IUPAC[(3S)-7-(methylamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl] 2,4,6-trimethylbenzoate
SMILESCNCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)COC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C35H43N3O6/c1-24-19-25(2)32(26(3)20-24)34(41)43-23-31(39)29(17-11-12-18-36-4)37-33(40)30(21-27-13-7-5-8-14-27)38-35(42)44-22-28-15-9-6-10-16-28/h5-10,13-16,19-20,29-30,36H,11-12,17-18,21-23H2,1-4H3,(H,37,40)(H,38,42)/t29-,30-/m0/s1
InChIKeyGVSWXXVBSNINAT-KYJUHHDHSA-N
MW601.74 g/mol
LogP4.75
Rot. Bonds16

About [(3S)-7-(methylamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl] 2,4,6-trimethylbenzoate

[(3S)-7-(methylamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl] 2,4,6-trimethylbenzoate (PubChem CID 155182013) has the molecular formula C35H43N3O6 and a molecular weight of 601.74 g/mol. Its IUPAC name is [(3S)-7-(methylamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[(3S)-7-(methylamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl] 2,4,6-trimethylbenzoate
PubChem CID155182013
Molecular FormulaC35H43N3O6
Molecular Weight601.74 g/mol
Exact Mass601.32
IUPAC Name[(3S)-7-(methylamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl] 2,4,6-trimethylbenzoate
SMILESCNCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)COC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C35H43N3O6/c1-24-19-25(2)32(26(3)20-24)34(41)43-23-31(39)29(17-11-12-18-36-4)37-33(40)30(21-27-13-7-5-8-14-27)38-35(42)44-22-28-15-9-6-10-16-28/h5-10,13-16,19-20,29-30,36H,11-12,17-18,21-23H2,1-4H3,(H,37,40)(H,38,42)/t29-,30-/m0/s1
InChIKeyGVSWXXVBSNINAT-KYJUHHDHSA-N
XLogP4.75
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.74
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[7-(2,6-dimethylbenzoyl)oxy-6-oxo-5-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl]amino]-4-oxobutanoic acid
CID 130345425
methyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 3679515
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
[(3S)-3-[[(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-2-oxobutyl] 2,4,6-trimethylbenzoate
CID 10324072
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
methyl 5-(diaminomethylideneamino)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 139600682
(3S)-3-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 122535324
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
[2-oxo-3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 2,6-dimethylbenzoate
CID 72699260
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296

Frequently Asked Questions

What is the IUPAC name of [(3S)-7-(methylamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl] 2,4,6-trimethylbenzoate?
The IUPAC name of [(3S)-7-(methylamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl] 2,4,6-trimethylbenzoate (CID 155182013) is [(3S)-7-(methylamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [(3S)-7-(methylamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [(3S)-7-(methylamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl] 2,4,6-trimethylbenzoate is CNCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)COC(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of [(3S)-7-(methylamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl] 2,4,6-trimethylbenzoate?
The InChIKey is GVSWXXVBSNINAT-KYJUHHDHSA-N. The full InChI is InChI=1S/C35H43N3O6/c1-24-19-25(2)32(26(3)20-24)34(41)43-23-31(39)29(17-11-12-18-36-4)37-33(40)30(21-27-13-7-5-8-14-27)38-35(42)44-22-28-15-9-6-10-16-28/h5-10,13-16,19-20,29-30,36H,11-12,17-18,21-23H2,1-4H3,(H,37,40)(H,38,42)/t29-,30-/m0/s1.
What are the key properties of [(3S)-7-(methylamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl] 2,4,6-trimethylbenzoate?
[(3S)-7-(methylamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl] 2,4,6-trimethylbenzoate has a molecular weight of 601.74 g/mol, XLogP of 4.75, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7-(methylamino)-2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]heptyl] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 155182013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).