methyl 3-[[(2S)-2-[[4-(octadecanoylamino)benzoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate

C45H61N3O7 — CID 139811818

IUPACmethyl 3-[[(2S)-2-[[4-(octadecanoylamino)benzoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)Nc2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C45H61N3O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-41(49)46-38-29-27-36(28-30-38)43(51)48-40(31-32-42(50)55-34-35-22-18-17-19-23-35)44(52)47-39-25-21-24-37(33-39)45(53)54-2/h17-19,21-25,27-30,33,40H,3-16,20,26,31-32,34H2,1-2H3,(H,46,49)(H,47,52)(H,48,51)/t40-/m0/s1
InChIKeyVXBDOWGNSSLPMP-FAIXQHPJSA-N
MW756.00 g/mol
LogP9.93
Rot. Bonds27

About methyl 3-[[(2S)-2-[[4-(octadecanoylamino)benzoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate

methyl 3-[[(2S)-2-[[4-(octadecanoylamino)benzoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate (PubChem CID 139811818) has the molecular formula C45H61N3O7 and a molecular weight of 756.00 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-[[4-(octadecanoylamino)benzoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-[[4-(octadecanoylamino)benzoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
PubChem CID139811818
Molecular FormulaC45H61N3O7
Molecular Weight756.00 g/mol
Exact Mass755.45
IUPAC Namemethyl 3-[[(2S)-2-[[4-(octadecanoylamino)benzoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)Nc2cccc(C(=O)OC)c2)cc1
InChIInChI=1S/C45H61N3O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-41(49)46-38-29-27-36(28-30-38)43(51)48-40(31-32-42(50)55-34-35-22-18-17-19-23-35)44(52)47-39-25-21-24-37(33-39)45(53)54-2/h17-19,21-25,27-30,33,40H,3-16,20,26,31-32,34H2,1-2H3,(H,46,49)(H,47,52)(H,48,51)/t40-/m0/s1
InChIKeyVXBDOWGNSSLPMP-FAIXQHPJSA-N
XLogP9.93
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.00
LogP ≤ 59.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[[(2S)-2-[[4-(octadecanoylamino)benzoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-[[4-(octadecanoylamino)benzoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[(2S)-2-[[4-(octadecanoylamino)benzoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate (CID 139811818) is methyl 3-[[(2S)-2-[[4-(octadecanoylamino)benzoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(2S)-2-[[4-(octadecanoylamino)benzoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(2S)-2-[[4-(octadecanoylamino)benzoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate is CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)Nc2cccc(C(=O)OC)c2)cc1.
What is the InChIKey of methyl 3-[[(2S)-2-[[4-(octadecanoylamino)benzoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate?
The InChIKey is VXBDOWGNSSLPMP-FAIXQHPJSA-N. The full InChI is InChI=1S/C45H61N3O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-41(49)46-38-29-27-36(28-30-38)43(51)48-40(31-32-42(50)55-34-35-22-18-17-19-23-35)44(52)47-39-25-21-24-37(33-39)45(53)54-2/h17-19,21-25,27-30,33,40H,3-16,20,26,31-32,34H2,1-2H3,(H,46,49)(H,47,52)(H,48,51)/t40-/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-[[4-(octadecanoylamino)benzoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate?
methyl 3-[[(2S)-2-[[4-(octadecanoylamino)benzoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate has a molecular weight of 756.00 g/mol, XLogP of 9.93, 27 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-[[4-(octadecanoylamino)benzoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate is sourced from PubChem (CID 139811818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).