3-[2-[2-[[4-[[1-[[5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-[1-[3-[2-(methylaminomethyl)indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid

C49H74N10O11 — CID 123728121

About 3-[2-[2-[[4-[[1-[[5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-[1-[3-[2-(methylaminomethyl)indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid

3-[2-[2-[[4-[[1-[[5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-[1-[3-[2-(methylaminomethyl)indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid (PubChem CID 123728121) has the molecular formula C49H74N10O11 and a molecular weight of 979.19 g/mol. Its IUPAC name is 3-[2-[2-[[4-[[1-[[5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-[1-[3-[2-(methylaminomethyl)indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[[4-[[1-[[5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-[1-[3-[2-(methylaminomethyl)indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid
• PubChem CID: 123728121
• Molecular Formula: C49H74N10O11
• Molecular Weight: 979.19 g/mol
• Exact Mass: 978.55
• IUPAC Name: 3-[2-[2-[[4-[[1-[[5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-[1-[3-[2-(methylaminomethyl)indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid
• SMILES: CNCc1cc2ccccc2n1CCC(=O)N1CCC(N(CCOCCOCCC(=O)O)C(=O)CCC(=O)NC(C(=O)NC(CCCNC(N)=O)CNc2ccc(COC(=O)NC)cc2)C(C)C)CC1
• InChI: InChI=1S/C49H74N10O11/c1-34(2)46(47(65)55-38(9-7-21-53-48(50)66)31-54-37-13-11-35(12-14-37)33-70-49(67)52-4)56-42(60)15-16-44(62)59(25-27-69-29-28-68-26-20-45(63)64)39-17-22-57(23-18-39)43(61)19-24-58-40(32-51-3)30-36-8-5-6-10-41(36)58/h5-6,8,10-14,30,34,38-39,46,51,54H,7,9,15-29,31-33H2,1-4H3,(H,52,67)(H,55,65)(H,56,60)(H,63,64)(H3,50,53,66)
• InChIKey: APIQZSGEBASHGC-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 277.02 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.19
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[4-[[1-[[5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-[1-[3-[2-(methylaminomethyl)indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[[4-[[1-[[5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-[1-[3-[2-(methylaminomethyl)indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid (CID 123728121) is 3-[2-[2-[[4-[[1-[[5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-[1-[3-[2-(methylaminomethyl)indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[[4-[[1-[[5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-[1-[3-[2-(methylaminomethyl)indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[[4-[[1-[[5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-[1-[3-[2-(methylaminomethyl)indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid is CNCc1cc2ccccc2n1CCC(=O)N1CCC(N(CCOCCOCCC(=O)O)C(=O)CCC(=O)NC(C(=O)NC(CCCNC(N)=O)CNc2ccc(COC(=O)NC)cc2)C(C)C)CC1.

What is the InChIKey of 3-[2-[2-[[4-[[1-[[5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-[1-[3-[2-(methylaminomethyl)indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid?

The InChIKey is APIQZSGEBASHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H74N10O11/c1-34(2)46(47(65)55-38(9-7-21-53-48(50)66)31-54-37-13-11-35(12-14-37)33-70-49(67)52-4)56-42(60)15-16-44(62)59(25-27-69-29-28-68-26-20-45(63)64)39-17-22-57(23-18-39)43(61)19-24-58-40(32-51-3)30-36-8-5-6-10-41(36)58/h5-6,8,10-14,30,34,38-39,46,51,54H,7,9,15-29,31-33H2,1-4H3,(H,52,67)(H,55,65)(H,56,60)(H,63,64)(H3,50,53,66).

What are the key properties of 3-[2-[2-[[4-[[1-[[5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-[1-[3-[2-(methylaminomethyl)indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[[4-[[1-[[5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-[1-[3-[2-(methylaminomethyl)indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid has a molecular weight of 979.19 g/mol, XLogP of 2.90, 31 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[4-[[1-[[5-(carbamoylamino)-1-[4-(methylcarbamoyloxymethyl)anilino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-[1-[3-[2-(methylaminomethyl)indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 123728121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).