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-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid

C49H74N10O10 — CID 155184093

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-[[methyl(methylamino)amino]methyl]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-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid (PubChem CID 155184093) has the molecular formula C49H74N10O10 and a molecular weight of 963.19 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-[[methyl(methylamino)amino]methyl]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-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid
• PubChem CID: 155184093
• Molecular Formula: C49H74N10O10
• Molecular Weight: 963.19 g/mol
• Exact Mass: 962.56
• 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-[[methyl(methylamino)amino]methyl]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(CN(C)NC)cc4ccccc43)CC2)C(C)C)cc1
• InChI: InChI=1S/C49H74N10O10/c1-6-35-13-15-37(16-14-35)53-47(65)40(11-9-23-52-49(50)67)54-48(66)46(34(2)3)55-42(60)17-18-44(62)59(27-29-69-31-30-68-28-22-45(63)64)38-19-24-57(25-20-38)43(61)21-26-58-39(33-56(5)51-4)32-36-10-7-8-12-41(36)58/h7-8,10,12-16,32,34,38,40,46,51H,6,9,11,17-31,33H2,1-5H3,(H,53,65)(H,54,66)(H,55,60)(H,63,64)(H3,50,52,67)/t40-,46-/m0/s1
• InChIKey: LRNXXZKSPFPNLT-QBPIONHWSA-N
• XLogP: 2.98
• TPSA: 259.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.19
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[[methyl(methylamino)amino]methyl]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-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid (CID 155184093) 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-[[methyl(methylamino)amino]methyl]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-[[methyl(methylamino)amino]methyl]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-[[methyl(methylamino)amino]methyl]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(CN(C)NC)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-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid?

The InChIKey is LRNXXZKSPFPNLT-QBPIONHWSA-N. The full InChI is InChI=1S/C49H74N10O10/c1-6-35-13-15-37(16-14-35)53-47(65)40(11-9-23-52-49(50)67)54-48(66)46(34(2)3)55-42(60)17-18-44(62)59(27-29-69-31-30-68-28-22-45(63)64)38-19-24-57(25-20-38)43(61)21-26-58-39(33-56(5)51-4)32-36-10-7-8-12-41(36)58/h7-8,10,12-16,32,34,38,40,46,51H,6,9,11,17-31,33H2,1-5H3,(H,53,65)(H,54,66)(H,55,60)(H,63,64)(H3,50,52,67)/t40-,46-/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-[[methyl(methylamino)amino]methyl]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-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid has a molecular weight of 963.19 g/mol, XLogP of 2.98, 30 rotatable bonds, 7 hydrogen bond donors, and 12 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-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoyl]piperidin-4-yl]amino]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 155184093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).