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

C43H59N3O8 — CID 58263154

IUPAC2-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
SMILESCCCC(CC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](CC(=O)OCC(C)C)C(C)c1ccccc1)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C43H59N3O8/c1-9-16-32(40(51)35(47)21-22-37(49)44-39(42(53)45(7)8)31-19-14-11-15-20-31)23-36(48)34-25-43(5,6)27-46(34)41(52)33(24-38(50)54-26-28(2)3)29(4)30-17-12-10-13-18-30/h10-15,17-20,28-29,32-34,39H,9,16,21-27H2,1-8H3,(H,44,49)/t29?,32?,33-,34-,39-/m0/s1
InChIKeyUJMDCOSLUGQYSN-DGIMLSMFSA-N
MW745.96 g/mol
LogP5.86
Rot. Bonds20

About 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

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 (PubChem CID 58263154) has the molecular formula C43H59N3O8 and a molecular weight of 745.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID58263154
Molecular FormulaC43H59N3O8
Molecular Weight745.96 g/mol
Exact Mass745.43
IUPAC Name2-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
SMILESCCCC(CC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](CC(=O)OCC(C)C)C(C)c1ccccc1)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C43H59N3O8/c1-9-16-32(40(51)35(47)21-22-37(49)44-39(42(53)45(7)8)31-19-14-11-15-20-31)23-36(48)34-25-43(5,6)27-46(34)41(52)33(24-38(50)54-26-28(2)3)29(4)30-17-12-10-13-18-30/h10-15,17-20,28-29,32-34,39H,9,16,21-27H2,1-8H3,(H,44,49)/t29?,32?,33-,34-,39-/m0/s1
InChIKeyUJMDCOSLUGQYSN-DGIMLSMFSA-N
XLogP5.86
TPSA147.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.96
LogP ≤ 55.86
H-Bond Donors ≤ 51
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(CC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](CC(=O)OCC(C)C)C(C)c1ccccc1)C(=O)C(=O)CCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is UJMDCOSLUGQYSN-DGIMLSMFSA-N. The full InChI is InChI=1S/C43H59N3O8/c1-9-16-32(40(51)35(47)21-22-37(49)44-39(42(53)45(7)8)31-19-14-11-15-20-31)23-36(48)34-25-43(5,6)27-46(34)41(52)33(24-38(50)54-26-28(2)3)29(4)30-17-12-10-13-18-30/h10-15,17-20,28-29,32-34,39H,9,16,21-27H2,1-8H3,(H,44,49)/t29?,32?,33-,34-,39-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 745.96 g/mol, XLogP of 5.86, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58263154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).