3-[2-[2-[[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-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

C48H71N9O10 — CID 155622115

About 3-[2-[2-[[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-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-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-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 155622115) has the molecular formula C48H71N9O10 and a molecular weight of 934.15 g/mol. Its IUPAC name is 3-[2-[2-[[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-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-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-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: 155622115
• Molecular Formula: C48H71N9O10
• Molecular Weight: 934.15 g/mol
• Exact Mass: 933.53
• IUPAC Name: 3-[2-[2-[[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-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: CCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N(CCOCCOCCC(=O)O)C2CCN(C(=O)CCn3c(CNC)cc4ccccc43)CC2)C(C)C)cc1
• InChI: InChI=1S/C48H71N9O10/c1-5-34-12-14-36(15-13-34)52-46(63)39(10-8-22-51-48(49)65)53-47(64)45(33(2)3)54-41(58)16-17-43(60)57(26-28-67-30-29-66-27-21-44(61)62)37-18-23-55(24-19-37)42(59)20-25-56-38(32-50-4)31-35-9-6-7-11-40(35)56/h6-7,9,11-15,31,33,37,39,45,50H,5,8,10,16-30,32H2,1-4H3,(H,52,63)(H,53,64)(H,54,58)(H,61,62)(H3,49,51,65)/t39-,45-/m0/s1
• InChIKey: RRUACUDRGZNVLR-FMZWIXTRSA-N
• XLogP: 3.13
• TPSA: 255.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.15
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-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-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-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 155622115) is 3-[2-[2-[[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-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-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-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-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-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 CCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCC(=O)N(CCOCCOCCC(=O)O)C2CCN(C(=O)CCn3c(CNC)cc4ccccc43)CC2)C(C)C)cc1.

What is the InChIKey of 3-[2-[2-[[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-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 RRUACUDRGZNVLR-FMZWIXTRSA-N. The full InChI is InChI=1S/C48H71N9O10/c1-5-34-12-14-36(15-13-34)52-46(63)39(10-8-22-51-48(49)65)53-47(64)45(33(2)3)54-41(58)16-17-43(60)57(26-28-67-30-29-66-27-21-44(61)62)37-18-23-55(24-19-37)42(59)20-25-56-38(32-50-4)31-35-9-6-7-11-40(35)56/h6-7,9,11-15,31,33,37,39,45,50H,5,8,10,16-30,32H2,1-4H3,(H,52,63)(H,53,64)(H,54,58)(H,61,62)(H3,49,51,65)/t39-,45-/m0/s1.

What are the key properties of 3-[2-[2-[[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-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-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-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 934.15 g/mol, XLogP of 3.13, 29 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-(4-ethylanilino)-1-oxopentan-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 155622115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).