[2-[[4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-12-ethyl-7-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate

C60H88N8O18 — CID 170120745

About [2-[[4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-12-ethyl-7-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate

[2-[[4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-12-ethyl-7-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate (PubChem CID 170120745) has the molecular formula C60H88N8O18 and a molecular weight of 1209.40 g/mol. Its IUPAC name is [2-[[4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-12-ethyl-7-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate.

Molecular Properties

• Compound Name: [2-[[4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-12-ethyl-7-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate
• PubChem CID: 170120745
• Molecular Formula: C60H88N8O18
• Molecular Weight: 1209.40 g/mol
• Exact Mass: 1208.62
• IUPAC Name: [2-[[4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-12-ethyl-7-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate
• SMILES: CCC(=O)OCc1c(O)cc2n(c1=O)Cc1c-2nc2ccc(OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCN)C(C)C)cc3)cc2c1CC
• InChI: InChI=1S/C60H88N8O18/c1-5-45-46-36-44(13-14-49(46)65-56-47(45)38-68-51(56)37-52(69)48(59(68)74)40-86-54(71)6-2)85-39-42-9-11-43(12-10-42)64-57(72)50(8-7-17-63-60(62)75)66-58(73)55(41(3)4)67-53(70)15-18-76-20-22-78-24-26-80-28-30-82-32-34-84-35-33-83-31-29-81-27-25-79-23-21-77-19-16-61/h9-14,36-37,41,50,55,69H,5-8,15-35,38-40,61H2,1-4H3,(H,64,72)(H,66,73)(H,67,70)(H3,62,63,75)/t50-,55?/m0/s1
• InChIKey: PBRYITPWTQJMKV-KCOSOQEKSA-N
• XLogP: 3.24
• TPSA: 342.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 46
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1209.40
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-12-ethyl-7-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate?

The IUPAC name of [2-[[4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-12-ethyl-7-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate (CID 170120745) is [2-[[4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-12-ethyl-7-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate.

What is the SMILES notation for [2-[[4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-12-ethyl-7-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate?

The canonical SMILES for [2-[[4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-12-ethyl-7-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate is CCC(=O)OCc1c(O)cc2n(c1=O)Cc1c-2nc2ccc(OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCN)C(C)C)cc3)cc2c1CC.

What is the InChIKey of [2-[[4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-12-ethyl-7-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate?

The InChIKey is PBRYITPWTQJMKV-KCOSOQEKSA-N. The full InChI is InChI=1S/C60H88N8O18/c1-5-45-46-36-44(13-14-49(46)65-56-47(45)38-68-51(56)37-52(69)48(59(68)74)40-86-54(71)6-2)85-39-42-9-11-43(12-10-42)64-57(72)50(8-7-17-63-60(62)75)66-58(73)55(41(3)4)67-53(70)15-18-76-20-22-78-24-26-80-28-30-82-32-34-84-35-33-83-31-29-81-27-25-79-23-21-77-19-16-61/h9-14,36-37,41,50,55,69H,5-8,15-35,38-40,61H2,1-4H3,(H,64,72)(H,66,73)(H,67,70)(H3,62,63,75)/t50-,55?/m0/s1.

What are the key properties of [2-[[4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-12-ethyl-7-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate?

[2-[[4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-12-ethyl-7-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate has a molecular weight of 1209.40 g/mol, XLogP of 3.24, 46 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[[(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-12-ethyl-7-hydroxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl propanoate is sourced from PubChem (CID 170120745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).