[2-[[(2S)-1-[(2S,4R)-2-[[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]carbamoyl]-4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoxy]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid

C61H68N7O13P — CID 165083691

About [2-[[(2S)-1-[(2S,4R)-2-[[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]carbamoyl]-4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoxy]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid

[2-[[(2S)-1-[(2S,4R)-2-[[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]carbamoyl]-4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoxy]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid (PubChem CID 165083691) has the molecular formula C61H68N7O13P and a molecular weight of 1138.22 g/mol. Its IUPAC name is [2-[[(2S)-1-[(2S,4R)-2-[[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]carbamoyl]-4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoxy]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[(2S)-1-[(2S,4R)-2-[[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]carbamoyl]-4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoxy]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
• PubChem CID: 165083691
• Molecular Formula: C61H68N7O13P
• Molecular Weight: 1138.22 g/mol
• Exact Mass: 1137.46
• IUPAC Name: [2-[[(2S)-1-[(2S,4R)-2-[[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]carbamoyl]-4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoxy]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
• SMILES: CCCC[C@H](NC(=O)c1cc2cc(C(=O)P(=O)(O)O)ccc2[nH]1)C(=O)N1C[C@H](OCCCCCCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C61H68N7O13P/c1-2-3-24-49(65-56(72)50-33-42-32-41(25-26-47(42)63-50)61(77)82(78,79)80)60(76)67-36-43(34-52(67)58(74)64-48(27-29-54(62)70)53(69)35-45(38-17-11-8-12-18-38)39-19-13-9-14-20-39)81-31-15-7-5-4-6-10-21-40-22-16-23-44-46(40)37-68(59(44)75)51-28-30-55(71)66-57(51)73/h8-9,11-14,16-20,22-23,25-26,32-33,43,45,48-49,51-52,63H,2-7,15,24,27-31,34-37H2,1H3,(H2,62,70)(H,64,74)(H,65,72)(H,66,71,73)(H2,78,79,80)/t43-,48+,49+,51?,52+/m1/s1
• InChIKey: VNSZUJOUORLPTR-OMFKRJEMSA-N
• XLogP: 6.07
• TPSA: 304.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1138.22
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-[(2S,4R)-2-[[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]carbamoyl]-4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoxy]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

The IUPAC name of [2-[[(2S)-1-[(2S,4R)-2-[[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]carbamoyl]-4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoxy]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid (CID 165083691) is [2-[[(2S)-1-[(2S,4R)-2-[[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]carbamoyl]-4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoxy]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid.

What is the SMILES notation for [2-[[(2S)-1-[(2S,4R)-2-[[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]carbamoyl]-4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoxy]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

The canonical SMILES for [2-[[(2S)-1-[(2S,4R)-2-[[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]carbamoyl]-4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoxy]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid is CCCC[C@H](NC(=O)c1cc2cc(C(=O)P(=O)(O)O)ccc2[nH]1)C(=O)N1C[C@H](OCCCCCCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)C[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)CC(c1ccccc1)c1ccccc1.

What is the InChIKey of [2-[[(2S)-1-[(2S,4R)-2-[[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]carbamoyl]-4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoxy]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

The InChIKey is VNSZUJOUORLPTR-OMFKRJEMSA-N. The full InChI is InChI=1S/C61H68N7O13P/c1-2-3-24-49(65-56(72)50-33-42-32-41(25-26-47(42)63-50)61(77)82(78,79)80)60(76)67-36-43(34-52(67)58(74)64-48(27-29-54(62)70)53(69)35-45(38-17-11-8-12-18-38)39-19-13-9-14-20-39)81-31-15-7-5-4-6-10-21-40-22-16-23-44-46(40)37-68(59(44)75)51-28-30-55(71)66-57(51)73/h8-9,11-14,16-20,22-23,25-26,32-33,43,45,48-49,51-52,63H,2-7,15,24,27-31,34-37H2,1H3,(H2,62,70)(H,64,74)(H,65,72)(H,66,71,73)(H2,78,79,80)/t43-,48+,49+,51?,52+/m1/s1.

What are the key properties of [2-[[(2S)-1-[(2S,4R)-2-[[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]carbamoyl]-4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoxy]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

[2-[[(2S)-1-[(2S,4R)-2-[[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]carbamoyl]-4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoxy]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid has a molecular weight of 1138.22 g/mol, XLogP of 6.07, 26 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S)-1-[(2S,4R)-2-[[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]carbamoyl]-4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoxy]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid is sourced from PubChem (CID 165083691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).