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

C47H63N3O8 — CID 149274338

IUPACN-[(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
SMILESCCCC(CC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(CC(=O)CC1CCCCC1)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@@H](C(N)=O)c1ccccc1
InChIInChI=1S/C47H63N3O8/c1-2-15-36(45(55)41(52)24-25-43(54)49-44(46(48)56)35-22-13-6-14-23-35)27-42(53)40-29-38(58-31-33-18-9-4-10-19-33)30-50(40)47(57)39(34-20-11-5-12-21-34)28-37(51)26-32-16-7-3-8-17-32/h4,6,9-10,13-14,18-19,22-23,32,34,36,38-40,44H,2-3,5,7-8,11-12,15-17,20-21,24-31H2,1H3,(H2,48,56)(H,49,54)/t36?,38-,39?,40+,44-/m1/s1
InChIKeyXRRWCUGJXUTABC-RJRCKXEQSA-N
MW798.03 g/mol
LogP6.94
Rot. Bonds22

About 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

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 (PubChem CID 149274338) has the molecular formula C47H63N3O8 and a molecular weight of 798.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID149274338
Molecular FormulaC47H63N3O8
Molecular Weight798.03 g/mol
Exact Mass797.46
IUPAC NameN-[(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
SMILESCCCC(CC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(CC(=O)CC1CCCCC1)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@@H](C(N)=O)c1ccccc1
InChIInChI=1S/C47H63N3O8/c1-2-15-36(45(55)41(52)24-25-43(54)49-44(46(48)56)35-22-13-6-14-23-35)27-42(53)40-29-38(58-31-33-18-9-4-10-19-33)30-50(40)47(57)39(34-20-11-5-12-21-34)28-37(51)26-32-16-7-3-8-17-32/h4,6,9-10,13-14,18-19,22-23,32,34,36,38-40,44H,2-3,5,7-8,11-12,15-17,20-21,24-31H2,1H3,(H2,48,56)(H,49,54)/t36?,38-,39?,40+,44-/m1/s1
InChIKeyXRRWCUGJXUTABC-RJRCKXEQSA-N
XLogP6.94
TPSA170.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.03
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-[(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
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,4R)-2-[8-[(2-amino-2-oxo-1-phenylethyl)amino]-4,5,8-trioxo-3-propyloctanoyl]-4-phenylmethoxypyrrolidine-1-carbonyl]-4-methylpentanoate
CID 152901351
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-[(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
2-[[2-[(2S,4R)-2-[[1-[[2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]benzoic acid
CID 58605428
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
(2S,4R)-N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-1-[2-cyclohexyl-2-[(2-nitrobenzoyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carboxamide
CID 58606312
2-[[2-[(2S,4R)-2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4,5-dichlorobenzoic acid
CID 58705726

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(CC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(CC(=O)CC1CCCCC1)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@@H](C(N)=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is XRRWCUGJXUTABC-RJRCKXEQSA-N. The full InChI is InChI=1S/C47H63N3O8/c1-2-15-36(45(55)41(52)24-25-43(54)49-44(46(48)56)35-22-13-6-14-23-35)27-42(53)40-29-38(58-31-33-18-9-4-10-19-33)30-50(40)47(57)39(34-20-11-5-12-21-34)28-37(51)26-32-16-7-3-8-17-32/h4,6,9-10,13-14,18-19,22-23,32,34,36,38-40,44H,2-3,5,7-8,11-12,15-17,20-21,24-31H2,1H3,(H2,48,56)(H,49,54)/t36?,38-,39?,40+,44-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 798.03 g/mol, XLogP of 6.94, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 149274338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).