methyl 4-[4-methylpentanoyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]amino]benzoate

C30H39N3O8 — CID 57020353

IUPACmethyl 4-[4-methylpentanoyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]amino]benzoate
SMILESCOC(=O)c1ccc(N(NC(=O)[C@H](CC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)C(=O)CCC(C)C)cc1
InChIInChI=1S/C30H39N3O8/c1-20(2)12-17-25(34)33(23-15-13-22(14-16-23)28(37)39-6)32-27(36)24(31-29(38)41-30(3,4)5)18-26(35)40-19-21-10-8-7-9-11-21/h7-11,13-16,20,24H,12,17-19H2,1-6H3,(H,31,38)(H,32,36)/t24-/m0/s1
InChIKeyPGBWHSOYKXTPRG-DEOSSOPVSA-N
MW569.66 g/mol
LogP4.30
Rot. Bonds11

About methyl 4-[4-methylpentanoyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]amino]benzoate

methyl 4-[4-methylpentanoyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]amino]benzoate (PubChem CID 57020353) has the molecular formula C30H39N3O8 and a molecular weight of 569.66 g/mol. Its IUPAC name is methyl 4-[4-methylpentanoyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-methylpentanoyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]amino]benzoate
PubChem CID57020353
Molecular FormulaC30H39N3O8
Molecular Weight569.66 g/mol
Exact Mass569.27
IUPAC Namemethyl 4-[4-methylpentanoyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]amino]benzoate
SMILESCOC(=O)c1ccc(N(NC(=O)[C@H](CC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)C(=O)CCC(C)C)cc1
InChIInChI=1S/C30H39N3O8/c1-20(2)12-17-25(34)33(23-15-13-22(14-16-23)28(37)39-6)32-27(36)24(31-29(38)41-30(3,4)5)18-26(35)40-19-21-10-8-7-9-11-21/h7-11,13-16,20,24H,12,17-19H2,1-6H3,(H,31,38)(H,32,36)/t24-/m0/s1
InChIKeyPGBWHSOYKXTPRG-DEOSSOPVSA-N
XLogP4.30
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[4-methylpentanoyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]amino]benzoate with MolForge

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Related Compounds

4-[4-methylpentanoyl-[(4-oxo-4-phenylmethoxy-2-pyrrol-1-ylbutanoyl)amino]amino]benzoic acid
CID 18380445
benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
4-[4-methylpentanoyl-[[(2S)-4-oxo-4-phenylmethoxy-2-[3-(4-phenylphenyl)pyrrol-1-yl]butanoyl]amino]amino]benzoic acid
CID 70097211
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
ethyl 4-[[4-methyl-5-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]pentanoyl]amino]benzoate
CID 70142785
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
5-O-benzyl 1-O-(3-methylbutyl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 70811241
benzyl (3R)-4-amino-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate
CID 70618534
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
benzyl (4S)-5-[4-(dimethylamino)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10599871
benzyl (4R)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 160866329
methyl 3-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoyl]amino]benzoate
CID 139811767

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-methylpentanoyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]amino]benzoate?
The IUPAC name of methyl 4-[4-methylpentanoyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]amino]benzoate (CID 57020353) is methyl 4-[4-methylpentanoyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]amino]benzoate.
What is the SMILES notation for methyl 4-[4-methylpentanoyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]amino]benzoate?
The canonical SMILES for methyl 4-[4-methylpentanoyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]amino]benzoate is COC(=O)c1ccc(N(NC(=O)[C@H](CC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)C(=O)CCC(C)C)cc1.
What is the InChIKey of methyl 4-[4-methylpentanoyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]amino]benzoate?
The InChIKey is PGBWHSOYKXTPRG-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H39N3O8/c1-20(2)12-17-25(34)33(23-15-13-22(14-16-23)28(37)39-6)32-27(36)24(31-29(38)41-30(3,4)5)18-26(35)40-19-21-10-8-7-9-11-21/h7-11,13-16,20,24H,12,17-19H2,1-6H3,(H,31,38)(H,32,36)/t24-/m0/s1.
What are the key properties of methyl 4-[4-methylpentanoyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]amino]benzoate?
methyl 4-[4-methylpentanoyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]amino]benzoate has a molecular weight of 569.66 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-methylpentanoyl-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]amino]benzoate is sourced from PubChem (CID 57020353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).