6-[[1-[[1-[[5-[2-[3-[[1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoic acid

C55H85N7O9 — CID 123156601

About 6-[[1-[[1-[[5-[2-[3-[[1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoic acid

6-[[1-[[1-[[5-[2-[3-[[1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoic acid (PubChem CID 123156601) has the molecular formula C55H85N7O9 and a molecular weight of 988.32 g/mol. Its IUPAC name is 6-[[1-[[1-[[5-[2-[3-[[1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[1-[[1-[[5-[2-[3-[[1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoic acid
• PubChem CID: 123156601
• Molecular Formula: C55H85N7O9
• Molecular Weight: 988.32 g/mol
• Exact Mass: 987.64
• IUPAC Name: 6-[[1-[[1-[[5-[2-[3-[[1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoic acid
• SMILES: CCC(C)C(CN(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCCCC(=O)O)C(C)C)C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1)OC
• InChI: InChI=1S/C55H85N7O9/c1-12-37(6)42(34-61(9)55(69)49(35(2)3)59-54(68)50(36(4)5)60(8)28-20-14-17-27-48(64)65)46(70-10)31-47(63)62-29-21-26-45(62)51(71-11)38(7)52(66)58-44(53(67)57-32-39-22-15-13-16-23-39)30-40-33-56-43-25-19-18-24-41(40)43/h13,15-16,18-19,22-25,33,35-38,42,44-46,49-51,56H,12,14,17,20-21,26-32,34H2,1-11H3,(H,57,67)(H,58,66)(H,59,68)(H,64,65)
• InChIKey: OAPUTXGEEXXUAN-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 202.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.32
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[[1-[[5-[2-[3-[[1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoic acid?

The IUPAC name of 6-[[1-[[1-[[5-[2-[3-[[1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoic acid (CID 123156601) is 6-[[1-[[1-[[5-[2-[3-[[1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoic acid.

What is the SMILES notation for 6-[[1-[[1-[[5-[2-[3-[[1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoic acid?

The canonical SMILES for 6-[[1-[[1-[[5-[2-[3-[[1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoic acid is CCC(C)C(CN(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCCCC(=O)O)C(C)C)C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1)OC.

What is the InChIKey of 6-[[1-[[1-[[5-[2-[3-[[1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoic acid?

The InChIKey is OAPUTXGEEXXUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H85N7O9/c1-12-37(6)42(34-61(9)55(69)49(35(2)3)59-54(68)50(36(4)5)60(8)28-20-14-17-27-48(64)65)46(70-10)31-47(63)62-29-21-26-45(62)51(71-11)38(7)52(66)58-44(53(67)57-32-39-22-15-13-16-23-39)30-40-33-56-43-25-19-18-24-41(40)43/h13,15-16,18-19,22-25,33,35-38,42,44-46,49-51,56H,12,14,17,20-21,26-32,34H2,1-11H3,(H,57,67)(H,58,66)(H,59,68)(H,64,65).

What are the key properties of 6-[[1-[[1-[[5-[2-[3-[[1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoic acid?

6-[[1-[[1-[[5-[2-[3-[[1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoic acid has a molecular weight of 988.32 g/mol, XLogP of 6.42, 30 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[[1-[[5-[2-[3-[[1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-2-butan-2-yl-3-methoxy-5-oxopentyl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]hexanoic acid is sourced from PubChem (CID 123156601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).