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

C42H61N3O8 — CID 159850048

IUPACN-[(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
SMILESCCC(CC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](CC(=O)CC1CCCC1)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@H](C(N)=O)c1ccccc1
InChIInChI=1S/C42H61N3O8/c1-5-28(39(50)35(47)20-21-37(49)44-38(40(43)51)30-18-10-7-11-19-30)23-36(48)34-25-32(53-42(2,3)4)26-45(34)41(52)33(29-16-8-6-9-17-29)24-31(46)22-27-14-12-13-15-27/h7,10-11,18-19,27-29,32-34,38H,5-6,8-9,12-17,20-26H2,1-4H3,(H2,43,51)(H,44,49)/t28?,32-,33+,34+,38+/m1/s1
InChIKeyNPUVGPVUVCFLQL-UABWXYMOSA-N
MW735.96 g/mol
LogP5.75
Rot. Bonds19

About 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

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 (PubChem CID 159850048) has the molecular formula C42H61N3O8 and a molecular weight of 735.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID159850048
Molecular FormulaC42H61N3O8
Molecular Weight735.96 g/mol
Exact Mass735.45
IUPAC NameN-[(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
SMILESCCC(CC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](CC(=O)CC1CCCC1)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@H](C(N)=O)c1ccccc1
InChIInChI=1S/C42H61N3O8/c1-5-28(39(50)35(47)20-21-37(49)44-38(40(43)51)30-18-10-7-11-19-30)23-36(48)34-25-32(53-42(2,3)4)26-45(34)41(52)33(29-16-8-6-9-17-29)24-31(46)22-27-14-12-13-15-27/h7,10-11,18-19,27-29,32-34,38H,5-6,8-9,12-17,20-26H2,1-4H3,(H2,43,51)(H,44,49)/t28?,32-,33+,34+,38+/m1/s1
InChIKeyNPUVGPVUVCFLQL-UABWXYMOSA-N
XLogP5.75
TPSA170.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.96
LogP ≤ 55.75
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](CC(=O)CC1CCCC1)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@H](C(N)=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is NPUVGPVUVCFLQL-UABWXYMOSA-N. The full InChI is InChI=1S/C42H61N3O8/c1-5-28(39(50)35(47)20-21-37(49)44-38(40(43)51)30-18-10-7-11-19-30)23-36(48)34-25-32(53-42(2,3)4)26-45(34)41(52)33(29-16-8-6-9-17-29)24-31(46)22-27-14-12-13-15-27/h7,10-11,18-19,27-29,32-34,38H,5-6,8-9,12-17,20-26H2,1-4H3,(H2,43,51)(H,44,49)/t28?,32-,33+,34+,38+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 735.96 g/mol, XLogP of 5.75, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159850048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).