[2-[[(10aR)-3-acetyl-8-[2-[2-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]ethyl-(3-amino-3-oxopropyl)amino]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid

C38H47ClN7O10P — CID 170640231

About [2-[[(10aR)-3-acetyl-8-[2-[2-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]ethyl-(3-amino-3-oxopropyl)amino]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid

[2-[[(10aR)-3-acetyl-8-[2-[2-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]ethyl-(3-amino-3-oxopropyl)amino]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid (PubChem CID 170640231) has the molecular formula C38H47ClN7O10P and a molecular weight of 828.26 g/mol. Its IUPAC name is [2-[[(10aR)-3-acetyl-8-[2-[2-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]ethyl-(3-amino-3-oxopropyl)amino]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[(10aR)-3-acetyl-8-[2-[2-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]ethyl-(3-amino-3-oxopropyl)amino]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
• PubChem CID: 170640231
• Molecular Formula: C38H47ClN7O10P
• Molecular Weight: 828.26 g/mol
• Exact Mass: 827.28
• IUPAC Name: [2-[[(10aR)-3-acetyl-8-[2-[2-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]ethyl-(3-amino-3-oxopropyl)amino]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
• SMILES: CC(=O)N1CC[C@H]2CCC(C(=O)CN(CCC(N)=O)CCc3cccc(CCCC(N)=O)c3Cl)N2C(=O)C(NC(=O)c2cc3cc(C(=O)P(=O)(O)O)ccc3[nH]2)C1
• InChI: InChI=1S/C38H47ClN7O10P/c1-22(47)45-17-13-27-9-11-31(32(48)21-44(16-14-34(41)50)15-12-24-5-2-4-23(35(24)39)6-3-7-33(40)49)46(27)37(52)30(20-45)43-36(51)29-19-26-18-25(8-10-28(26)42-29)38(53)57(54,55)56/h2,4-5,8,10,18-19,27,30-31,42H,3,6-7,9,11-17,20-21H2,1H3,(H2,40,49)(H2,41,50)(H,43,51)(H2,54,55,56)/t27-,30?,31?/m1/s1
• InChIKey: XIVDYLGOXPNKQX-MRAVXTPNSA-N
• XLogP: 1.65
• TPSA: 266.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.26
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(10aR)-3-acetyl-8-[2-[2-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]ethyl-(3-amino-3-oxopropyl)amino]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

The IUPAC name of [2-[[(10aR)-3-acetyl-8-[2-[2-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]ethyl-(3-amino-3-oxopropyl)amino]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid (CID 170640231) is [2-[[(10aR)-3-acetyl-8-[2-[2-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]ethyl-(3-amino-3-oxopropyl)amino]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid.

What is the SMILES notation for [2-[[(10aR)-3-acetyl-8-[2-[2-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]ethyl-(3-amino-3-oxopropyl)amino]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

The canonical SMILES for [2-[[(10aR)-3-acetyl-8-[2-[2-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]ethyl-(3-amino-3-oxopropyl)amino]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid is CC(=O)N1CC[C@H]2CCC(C(=O)CN(CCC(N)=O)CCc3cccc(CCCC(N)=O)c3Cl)N2C(=O)C(NC(=O)c2cc3cc(C(=O)P(=O)(O)O)ccc3[nH]2)C1.

What is the InChIKey of [2-[[(10aR)-3-acetyl-8-[2-[2-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]ethyl-(3-amino-3-oxopropyl)amino]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

The InChIKey is XIVDYLGOXPNKQX-MRAVXTPNSA-N. The full InChI is InChI=1S/C38H47ClN7O10P/c1-22(47)45-17-13-27-9-11-31(32(48)21-44(16-14-34(41)50)15-12-24-5-2-4-23(35(24)39)6-3-7-33(40)49)46(27)37(52)30(20-45)43-36(51)29-19-26-18-25(8-10-28(26)42-29)38(53)57(54,55)56/h2,4-5,8,10,18-19,27,30-31,42H,3,6-7,9,11-17,20-21H2,1H3,(H2,40,49)(H2,41,50)(H,43,51)(H2,54,55,56)/t27-,30?,31?/m1/s1.

What are the key properties of [2-[[(10aR)-3-acetyl-8-[2-[2-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]ethyl-(3-amino-3-oxopropyl)amino]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?

[2-[[(10aR)-3-acetyl-8-[2-[2-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]ethyl-(3-amino-3-oxopropyl)amino]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid has a molecular weight of 828.26 g/mol, XLogP of 1.65, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(10aR)-3-acetyl-8-[2-[2-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]ethyl-(3-amino-3-oxopropyl)amino]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid is sourced from PubChem (CID 170640231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).