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

C41H59N3O8 — CID 147346061

IUPACN-[(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
SMILESCCC(CC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](CC(=O)C1CCCC1)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@H](C(N)=O)c1ccccc1
InChIInChI=1S/C41H59N3O8/c1-5-26(38(49)33(45)20-21-36(48)43-37(39(42)50)29-18-10-7-11-19-29)22-35(47)32-23-30(52-41(2,3)4)25-44(32)40(51)31(27-14-8-6-9-15-27)24-34(46)28-16-12-13-17-28/h7,10-11,18-19,26-28,30-32,37H,5-6,8-9,12-17,20-25H2,1-4H3,(H2,42,50)(H,43,48)/t26?,30-,31+,32+,37+/m1/s1
InChIKeyDELMQLLBEVRRJD-PMKIDSAXSA-N
MW721.94 g/mol
LogP5.36
Rot. Bonds18

About 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

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 (PubChem CID 147346061) has the molecular formula C41H59N3O8 and a molecular weight of 721.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID147346061
Molecular FormulaC41H59N3O8
Molecular Weight721.94 g/mol
Exact Mass721.43
IUPAC NameN-[(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
SMILESCCC(CC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](CC(=O)C1CCCC1)C1CCCCC1)C(=O)C(=O)CCC(=O)N[C@H](C(N)=O)c1ccccc1
InChIInChI=1S/C41H59N3O8/c1-5-26(38(49)33(45)20-21-36(48)43-37(39(42)50)29-18-10-7-11-19-29)22-35(47)32-23-30(52-41(2,3)4)25-44(32)40(51)31(27-14-8-6-9-15-27)24-34(46)28-16-12-13-17-28/h7,10-11,18-19,26-28,30-32,37H,5-6,8-9,12-17,20-25H2,1-4H3,(H2,42,50)(H,43,48)/t26?,30-,31+,32+,37+/m1/s1
InChIKeyDELMQLLBEVRRJD-PMKIDSAXSA-N
XLogP5.36
TPSA170.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.94
LogP ≤ 55.36
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'}

Analyze 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 with MolForge

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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-4-cyclopentyl-4-oxobutanoyl]-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-4-cyclopentyl-4-oxobutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-6-ethyl-4,5,8-trioxooctanamide (CID 147346061) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](CC(=O)C1CCCC1)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-4-cyclopentyl-4-oxobutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-6-ethyl-4,5,8-trioxooctanamide?
The InChIKey is DELMQLLBEVRRJD-PMKIDSAXSA-N. The full InChI is InChI=1S/C41H59N3O8/c1-5-26(38(49)33(45)20-21-36(48)43-37(39(42)50)29-18-10-7-11-19-29)22-35(47)32-23-30(52-41(2,3)4)25-44(32)40(51)31(27-14-8-6-9-15-27)24-34(46)28-16-12-13-17-28/h7,10-11,18-19,26-28,30-32,37H,5-6,8-9,12-17,20-25H2,1-4H3,(H2,42,50)(H,43,48)/t26?,30-,31+,32+,37+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 721.94 g/mol, XLogP of 5.36, 18 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-4-cyclopentyl-4-oxobutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-6-ethyl-4,5,8-trioxooctanamide is sourced from PubChem (CID 147346061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).