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

C48H66N4O10 — CID 157400771

IUPAC2-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
SMILESCCCC(CC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](CCCNC(=O)C1CCCCC1)CC(=O)OCC(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(N)=O)c1ccccc1
InChIInChI=1S/C48H66N4O10/c1-4-15-36(45(57)40(53)23-24-42(55)51-44(46(49)58)34-18-10-6-11-19-34)26-41(54)39-28-38(61-31-33-16-8-5-9-17-33)29-52(39)48(60)37(27-43(56)62-30-32(2)3)22-14-25-50-47(59)35-20-12-7-13-21-35/h5-6,8-11,16-19,32,35-39,44H,4,7,12-15,20-31H2,1-3H3,(H2,49,58)(H,50,59)(H,51,55)/t36?,37-,38-,39+,44+/m1/s1
InChIKeyBNDATCKYDKZLIT-ZNEZUNAPSA-N
MW859.07 g/mol
LogP5.49
Rot. Bonds26

About 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

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 (PubChem CID 157400771) has the molecular formula C48H66N4O10 and a molecular weight of 859.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID157400771
Molecular FormulaC48H66N4O10
Molecular Weight859.07 g/mol
Exact Mass858.48
IUPAC Name2-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
SMILESCCCC(CC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](CCCNC(=O)C1CCCCC1)CC(=O)OCC(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(N)=O)c1ccccc1
InChIInChI=1S/C48H66N4O10/c1-4-15-36(45(57)40(53)23-24-42(55)51-44(46(49)58)34-18-10-6-11-19-34)26-41(54)39-28-38(61-31-33-16-8-5-9-17-33)29-52(39)48(60)37(27-43(56)62-30-32(2)3)22-14-25-50-47(59)35-20-12-7-13-21-35/h5-6,8-11,16-19,32,35-39,44H,4,7,12-15,20-31H2,1-3H3,(H2,49,58)(H,50,59)(H,51,55)/t36?,37-,38-,39+,44+/m1/s1
InChIKeyBNDATCKYDKZLIT-ZNEZUNAPSA-N
XLogP5.49
TPSA208.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.07
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(CC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](CCCNC(=O)C1CCCCC1)CC(=O)OCC(C)C)C(=O)C(=O)CCC(=O)N[C@H](C(N)=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is BNDATCKYDKZLIT-ZNEZUNAPSA-N. The full InChI is InChI=1S/C48H66N4O10/c1-4-15-36(45(57)40(53)23-24-42(55)51-44(46(49)58)34-18-10-6-11-19-34)26-41(54)39-28-38(61-31-33-16-8-5-9-17-33)29-52(39)48(60)37(27-43(56)62-30-32(2)3)22-14-25-50-47(59)35-20-12-7-13-21-35/h5-6,8-11,16-19,32,35-39,44H,4,7,12-15,20-31H2,1-3H3,(H2,49,58)(H,50,59)(H,51,55)/t36?,37-,38-,39+,44+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 859.07 g/mol, XLogP of 5.49, 26 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157400771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).