propan-2-yl (2R)-2-[2-[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate

C45H64N2O8 — CID 158005203

About propan-2-yl (2R)-2-[2-[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate

propan-2-yl (2R)-2-[2-[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate (PubChem CID 158005203) has the molecular formula C45H64N2O8 and a molecular weight of 761.01 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[2-[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[2-[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate
• PubChem CID: 158005203
• Molecular Formula: C45H64N2O8
• Molecular Weight: 761.01 g/mol
• Exact Mass: 760.47
• IUPAC Name: propan-2-yl (2R)-2-[2-[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate
• SMILES: CC1=C(C)C(=O)C(CCCC[C@H](CC(=O)[C@@H]2CCCN2C(=O)[C@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)OC(C)C)=C(C)C1=O
• InChI: InChI=1S/C45H64N2O8/c1-28(2)25-36(46-44(53)55-45(8,9)10)23-22-34(26-33-17-12-11-13-18-33)42(51)47-24-16-21-38(47)39(48)27-35(43(52)54-29(3)4)19-14-15-20-37-32(7)40(49)30(5)31(6)41(37)50/h11-13,17-18,22-23,28-29,34-36,38H,14-16,19-21,24-27H2,1-10H3,(H,46,53)/b23-22+/t34-,35-,36-,38+/m1/s1
• InChIKey: ZNKHICWWVMTVLS-VODWSHPXSA-N
• XLogP: 8.22
• TPSA: 136.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.01
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[2-[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate?

The IUPAC name of propan-2-yl (2R)-2-[2-[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate (CID 158005203) is propan-2-yl (2R)-2-[2-[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[2-[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate?

The canonical SMILES for propan-2-yl (2R)-2-[2-[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate is CC1=C(C)C(=O)C(CCCC[C@H](CC(=O)[C@@H]2CCCN2C(=O)[C@H](/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)OC(C)C)=C(C)C1=O.

What is the InChIKey of propan-2-yl (2R)-2-[2-[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate?

The InChIKey is ZNKHICWWVMTVLS-VODWSHPXSA-N. The full InChI is InChI=1S/C45H64N2O8/c1-28(2)25-36(46-44(53)55-45(8,9)10)23-22-34(26-33-17-12-11-13-18-33)42(51)47-24-16-21-38(47)39(48)27-35(43(52)54-29(3)4)19-14-15-20-37-32(7)40(49)30(5)31(6)41(37)50/h11-13,17-18,22-23,28-29,34-36,38H,14-16,19-21,24-27H2,1-10H3,(H,46,53)/b23-22+/t34-,35-,36-,38+/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[2-[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate?

propan-2-yl (2R)-2-[2-[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate has a molecular weight of 761.01 g/mol, XLogP of 8.22, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[2-[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexanoate is sourced from PubChem (CID 158005203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).