2-methylpropyl 3-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidine-1-carbonyl]-4-methylpentanoate

C41H55N3O9 — CID 152901351

IUPAC2-methylpropyl 3-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCCCC(CC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(CC(=O)OCC(C)C)C(C)C)C(=O)C(=O)CCC(=O)NC(C(N)=O)c1ccccc1
InChIInChI=1S/C41H55N3O9/c1-6-13-30(39(49)34(45)18-19-36(47)43-38(40(42)50)29-16-11-8-12-17-29)20-35(46)33-21-31(52-25-28-14-9-7-10-15-28)23-44(33)41(51)32(27(4)5)22-37(48)53-24-26(2)3/h7-12,14-17,26-27,30-33,38H,6,13,18-25H2,1-5H3,(H2,42,50)(H,43,47)/t30?,31-,32?,33+,38?/m1/s1
InChIKeyUFKCCDSISUILSU-RZDCNAOBSA-N
MW733.90 g/mol
LogP4.67
Rot. Bonds22

About 2-methylpropyl 3-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidine-1-carbonyl]-4-methylpentanoate

2-methylpropyl 3-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 152901351) has the molecular formula C41H55N3O9 and a molecular weight of 733.90 g/mol. Its IUPAC name is 2-methylpropyl 3-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Name2-methylpropyl 3-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidine-1-carbonyl]-4-methylpentanoate
PubChem CID152901351
Molecular FormulaC41H55N3O9
Molecular Weight733.90 g/mol
Exact Mass733.39
IUPAC Name2-methylpropyl 3-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCCCC(CC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(CC(=O)OCC(C)C)C(C)C)C(=O)C(=O)CCC(=O)NC(C(N)=O)c1ccccc1
InChIInChI=1S/C41H55N3O9/c1-6-13-30(39(49)34(45)18-19-36(47)43-38(40(42)50)29-16-11-8-12-17-29)20-35(46)33-21-31(52-25-28-14-9-7-10-15-28)23-44(33)41(51)32(27(4)5)22-37(48)53-24-26(2)3/h7-12,14-17,26-27,30-33,38H,6,13,18-25H2,1-5H3,(H2,42,50)(H,43,47)/t30?,31-,32?,33+,38?/m1/s1
InChIKeyUFKCCDSISUILSU-RZDCNAOBSA-N
XLogP4.67
TPSA179.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500733.90
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-methylpropyl 3-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidine-1-carbonyl]-4-methylpentanoate with MolForge

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Related Compounds

2-methylpropyl (3R)-3-[(2S,4R)-2-[8-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidine-1-carbonyl]-6-(cyclohexanecarbonylamino)hexanoate
CID 157400771
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-6-[2-[(2S,4R)-1-(2,5-dicyclohexyl-4-oxopentanoyl)-4-phenylmethoxypyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxononanamide
CID 149274338
3-[4-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-cyclohexyl-4-oxobutanoyl]pyrazine-2-carboxylic acid
CID 161240898
N-(2-amino-2-oxo-1-phenylethyl)-6-[2-[(2S,4R)-1-[4-[(1R,2S)-2-benzoylcyclohexyl]-2-cyclohexyl-4-oxobutanoyl]-4-phenylmethoxypyrrolidin-2-yl]-2-oxoethyl]-4,5-dioxodecanamide
CID 161397124
2-methylpropyl 3-[(2S)-2-[8-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-4,5,8-trioxo-3-propyloctanoyl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 160557259
2-methylpropyl (3S)-3-[(2S)-2-[8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4,4-dimethylpyrrolidine-1-carbonyl]-4-phenylpentanoate
CID 58263154
N-[(1S)-2-amino-2-oxo-1-phenylethyl]-8-[(2S,4R)-1-[(2S)-2-cyclohexyl-4-cyclopentyl-4-oxobutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-6-ethyl-4,5,8-trioxooctanamide
CID 147346061
N-[(1S)-2-amino-2-oxo-1-phenylethyl]-6-[2-[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-oxoethyl]-8-methyl-4,5-dioxononanamide
CID 159080915
4-[[(1S)-2-[(2S,4R)-2-[8-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-3-(2-methylpropyl)-4,5,8-trioxooctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 161289180
N-[(1S)-2-amino-2-oxo-1-phenylethyl]-8-[(2S,4R)-1-[(2S)-2-cyclohexyl-5-cyclopentyl-4-oxopentanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-6-ethyl-4,5,8-trioxooctanamide
CID 159850048
2-[[(1S)-2-[(2S,4R)-2-[8-[[(2R)-1-amino-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid
CID 157260359
2-methylpropyl N-[1-[2-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 21016869

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidine-1-carbonyl]-4-methylpentanoate?
The IUPAC name of 2-methylpropyl 3-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidine-1-carbonyl]-4-methylpentanoate (CID 152901351) is 2-methylpropyl 3-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidine-1-carbonyl]-4-methylpentanoate.
What is the SMILES notation for 2-methylpropyl 3-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidine-1-carbonyl]-4-methylpentanoate?
The canonical SMILES for 2-methylpropyl 3-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidine-1-carbonyl]-4-methylpentanoate is CCCC(CC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(CC(=O)OCC(C)C)C(C)C)C(=O)C(=O)CCC(=O)NC(C(N)=O)c1ccccc1.
What is the InChIKey of 2-methylpropyl 3-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidine-1-carbonyl]-4-methylpentanoate?
The InChIKey is UFKCCDSISUILSU-RZDCNAOBSA-N. The full InChI is InChI=1S/C41H55N3O9/c1-6-13-30(39(49)34(45)18-19-36(47)43-38(40(42)50)29-16-11-8-12-17-29)20-35(46)33-21-31(52-25-28-14-9-7-10-15-28)23-44(33)41(51)32(27(4)5)22-37(48)53-24-26(2)3/h7-12,14-17,26-27,30-33,38H,6,13,18-25H2,1-5H3,(H2,42,50)(H,43,47)/t30?,31-,32?,33+,38?/m1/s1.
What are the key properties of 2-methylpropyl 3-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidine-1-carbonyl]-4-methylpentanoate?
2-methylpropyl 3-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 733.90 g/mol, XLogP of 4.67, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[(2S,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 152901351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).