(2R)-9-[[8-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-hydroxy-7-oxoheptoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctyl]amino]-2-[3-[[(Z)-1-hydroperoxypent-1-en-2-yl]amino]-3-oxopropyl]-4-oxononanoic acid

C71H100IN5O18 — CID 157393289

About (2R)-9-[[8-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-hydroxy-7-oxoheptoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctyl]amino]-2-[3-[[(Z)-1-hydroperoxypent-1-en-2-yl]amino]-3-oxopropyl]-4-oxononanoic acid

(2R)-9-[[8-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-hydroxy-7-oxoheptoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctyl]amino]-2-[3-[[(Z)-1-hydroperoxypent-1-en-2-yl]amino]-3-oxopropyl]-4-oxononanoic acid (PubChem CID 157393289) has the molecular formula C71H100IN5O18 and a molecular weight of 1438.50 g/mol. Its IUPAC name is (2R)-9-[[8-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-hydroxy-7-oxoheptoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctyl]amino]-2-[3-[[(Z)-1-hydroperoxypent-1-en-2-yl]amino]-3-oxopropyl]-4-oxononanoic acid.

Molecular Properties

• Compound Name: (2R)-9-[[8-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-hydroxy-7-oxoheptoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctyl]amino]-2-[3-[[(Z)-1-hydroperoxypent-1-en-2-yl]amino]-3-oxopropyl]-4-oxononanoic acid
• PubChem CID: 157393289
• Molecular Formula: C71H100IN5O18
• Molecular Weight: 1438.50 g/mol
• Exact Mass: 1437.61
• IUPAC Name: (2R)-9-[[8-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-hydroxy-7-oxoheptoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctyl]amino]-2-[3-[[(Z)-1-hydroperoxypent-1-en-2-yl]amino]-3-oxopropyl]-4-oxononanoic acid
• SMILES: CCC/C(=C/OO)NC(=O)CC[C@H](CC(=O)CCCCCNC(O)CCC(CC(=O)CCOCCOCCOCCOCCCC(O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)NC(CCCCNC(=O)CCCc1ccc(I)cc1)C(=O)OC)C(=O)O
• InChI: InChI=1S/C71H100IN5O18/c1-3-15-59(51-95-89)75-67(83)35-30-56(70(86)87)49-61(79)20-5-4-11-38-74-66(82)34-29-55(69(85)76-63(71(88)90-2)22-10-12-39-73-65(81)24-13-16-52-25-31-58(72)32-26-52)48-62(80)37-41-92-43-45-94-47-46-93-44-42-91-40-14-21-60(78)33-36-68(84)77-50-57-19-7-6-17-53(57)27-28-54-18-8-9-23-64(54)77/h6-9,17-19,23,25-26,31-32,51,55-56,60,63,66,74,78,82,89H,3-5,10-16,20-22,24,29-30,33-50H2,1-2H3,(H,73,81)(H,75,83)(H,76,85)(H,86,87)/b59-51-/t55?,56-,60?,63?,66?/m1/s1
• InChIKey: OBAMHFPZEILKJV-UPCDZWIUSA-N
• XLogP: 8.39
• TPSA: 324.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 53
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1438.50
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-9-[[8-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-hydroxy-7-oxoheptoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctyl]amino]-2-[3-[[(Z)-1-hydroperoxypent-1-en-2-yl]amino]-3-oxopropyl]-4-oxononanoic acid?

The IUPAC name of (2R)-9-[[8-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-hydroxy-7-oxoheptoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctyl]amino]-2-[3-[[(Z)-1-hydroperoxypent-1-en-2-yl]amino]-3-oxopropyl]-4-oxononanoic acid (CID 157393289) is (2R)-9-[[8-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-hydroxy-7-oxoheptoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctyl]amino]-2-[3-[[(Z)-1-hydroperoxypent-1-en-2-yl]amino]-3-oxopropyl]-4-oxononanoic acid.

What is the SMILES notation for (2R)-9-[[8-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-hydroxy-7-oxoheptoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctyl]amino]-2-[3-[[(Z)-1-hydroperoxypent-1-en-2-yl]amino]-3-oxopropyl]-4-oxononanoic acid?

The canonical SMILES for (2R)-9-[[8-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-hydroxy-7-oxoheptoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctyl]amino]-2-[3-[[(Z)-1-hydroperoxypent-1-en-2-yl]amino]-3-oxopropyl]-4-oxononanoic acid is CCC/C(=C/OO)NC(=O)CC[C@H](CC(=O)CCCCCNC(O)CCC(CC(=O)CCOCCOCCOCCOCCCC(O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)NC(CCCCNC(=O)CCCc1ccc(I)cc1)C(=O)OC)C(=O)O.

What is the InChIKey of (2R)-9-[[8-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-hydroxy-7-oxoheptoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctyl]amino]-2-[3-[[(Z)-1-hydroperoxypent-1-en-2-yl]amino]-3-oxopropyl]-4-oxononanoic acid?

The InChIKey is OBAMHFPZEILKJV-UPCDZWIUSA-N. The full InChI is InChI=1S/C71H100IN5O18/c1-3-15-59(51-95-89)75-67(83)35-30-56(70(86)87)49-61(79)20-5-4-11-38-74-66(82)34-29-55(69(85)76-63(71(88)90-2)22-10-12-39-73-65(81)24-13-16-52-25-31-58(72)32-26-52)48-62(80)37-41-92-43-45-94-47-46-93-44-42-91-40-14-21-60(78)33-36-68(84)77-50-57-19-7-6-17-53(57)27-28-54-18-8-9-23-64(54)77/h6-9,17-19,23,25-26,31-32,51,55-56,60,63,66,74,78,82,89H,3-5,10-16,20-22,24,29-30,33-50H2,1-2H3,(H,73,81)(H,75,83)(H,76,85)(H,86,87)/b59-51-/t55?,56-,60?,63?,66?/m1/s1.

What are the key properties of (2R)-9-[[8-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-hydroxy-7-oxoheptoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctyl]amino]-2-[3-[[(Z)-1-hydroperoxypent-1-en-2-yl]amino]-3-oxopropyl]-4-oxononanoic acid?

(2R)-9-[[8-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-hydroxy-7-oxoheptoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctyl]amino]-2-[3-[[(Z)-1-hydroperoxypent-1-en-2-yl]amino]-3-oxopropyl]-4-oxononanoic acid has a molecular weight of 1438.50 g/mol, XLogP of 8.39, 53 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-9-[[8-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-hydroxy-7-oxoheptoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-4-[[6-[4-(4-iodophenyl)butanoylamino]-1-methoxy-1-oxohexan-2-yl]carbamoyl]-6-oxooctyl]amino]-2-[3-[[(Z)-1-hydroperoxypent-1-en-2-yl]amino]-3-oxopropyl]-4-oxononanoic acid is sourced from PubChem (CID 157393289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).