[7-[2-[[3-[[(5S)-5-[[(2R)-2-acetamido-3-[2-[[8-(butanoyloxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]oxycarbonyloxy]ethyldisulfanyl]propanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate

C60H66N8O16S4 — CID 170017516

About [7-[2-[[3-[[(5S)-5-[[(2R)-2-acetamido-3-[2-[[8-(butanoyloxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]oxycarbonyloxy]ethyldisulfanyl]propanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate

[7-[2-[[3-[[(5S)-5-[[(2R)-2-acetamido-3-[2-[[8-(butanoyloxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]oxycarbonyloxy]ethyldisulfanyl]propanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate (PubChem CID 170017516) has the molecular formula C60H66N8O16S4 and a molecular weight of 1283.50 g/mol. Its IUPAC name is [7-[2-[[3-[[(5S)-5-[[(2R)-2-acetamido-3-[2-[[8-(butanoyloxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]oxycarbonyloxy]ethyldisulfanyl]propanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate.

Molecular Properties

• Compound Name: [7-[2-[[3-[[(5S)-5-[[(2R)-2-acetamido-3-[2-[[8-(butanoyloxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]oxycarbonyloxy]ethyldisulfanyl]propanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate
• PubChem CID: 170017516
• Molecular Formula: C60H66N8O16S4
• Molecular Weight: 1283.50 g/mol
• Exact Mass: 1282.35
• IUPAC Name: [7-[2-[[3-[[(5S)-5-[[(2R)-2-acetamido-3-[2-[[8-(butanoyloxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]oxycarbonyloxy]ethyldisulfanyl]propanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate
• SMILES: CCCC(=O)OCc1c(OC(=O)OCCSSCCC(=O)NCCCC[C@H](NC(=O)[C@H](CSSCCOC(=O)Oc2cc3n(c(=O)c2COC(=O)CCC)Cc2cc4ccccc4nc2-3)NC(C)=O)C(N)=O)cc2n(c1=O)Cc1cc3ccccc3nc1-2
• InChI: InChI=1S/C60H66N8O16S4/c1-4-12-51(71)81-32-40-48(28-46-53-38(30-67(46)57(40)75)26-36-14-6-8-16-42(36)64-53)83-59(77)79-21-24-86-85-23-19-50(70)62-20-11-10-18-44(55(61)73)66-56(74)45(63-35(3)69)34-88-87-25-22-80-60(78)84-49-29-47-54-39(27-37-15-7-9-17-43(37)65-54)31-68(47)58(76)41(49)33-82-52(72)13-5-2/h6-9,14-17,26-29,44-45H,4-5,10-13,18-25,30-34H2,1-3H3,(H2,61,73)(H,62,70)(H,63,69)(H,66,74)/t44-,45-/m0/s1
• InChIKey: QSJXVMIDCMWENQ-GSVOJQHPSA-N
• XLogP: 7.50
• TPSA: 323.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.50
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[2-[[3-[[(5S)-5-[[(2R)-2-acetamido-3-[2-[[8-(butanoyloxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]oxycarbonyloxy]ethyldisulfanyl]propanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate?

The IUPAC name of [7-[2-[[3-[[(5S)-5-[[(2R)-2-acetamido-3-[2-[[8-(butanoyloxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]oxycarbonyloxy]ethyldisulfanyl]propanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate (CID 170017516) is [7-[2-[[3-[[(5S)-5-[[(2R)-2-acetamido-3-[2-[[8-(butanoyloxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]oxycarbonyloxy]ethyldisulfanyl]propanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate.

What is the SMILES notation for [7-[2-[[3-[[(5S)-5-[[(2R)-2-acetamido-3-[2-[[8-(butanoyloxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]oxycarbonyloxy]ethyldisulfanyl]propanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate?

The canonical SMILES for [7-[2-[[3-[[(5S)-5-[[(2R)-2-acetamido-3-[2-[[8-(butanoyloxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]oxycarbonyloxy]ethyldisulfanyl]propanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate is CCCC(=O)OCc1c(OC(=O)OCCSSCCC(=O)NCCCC[C@H](NC(=O)[C@H](CSSCCOC(=O)Oc2cc3n(c(=O)c2COC(=O)CCC)Cc2cc4ccccc4nc2-3)NC(C)=O)C(N)=O)cc2n(c1=O)Cc1cc3ccccc3nc1-2.

What is the InChIKey of [7-[2-[[3-[[(5S)-5-[[(2R)-2-acetamido-3-[2-[[8-(butanoyloxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]oxycarbonyloxy]ethyldisulfanyl]propanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate?

The InChIKey is QSJXVMIDCMWENQ-GSVOJQHPSA-N. The full InChI is InChI=1S/C60H66N8O16S4/c1-4-12-51(71)81-32-40-48(28-46-53-38(30-67(46)57(40)75)26-36-14-6-8-16-42(36)64-53)83-59(77)79-21-24-86-85-23-19-50(70)62-20-11-10-18-44(55(61)73)66-56(74)45(63-35(3)69)34-88-87-25-22-80-60(78)84-49-29-47-54-39(27-37-15-7-9-17-43(37)65-54)31-68(47)58(76)41(49)33-82-52(72)13-5-2/h6-9,14-17,26-29,44-45H,4-5,10-13,18-25,30-34H2,1-3H3,(H2,61,73)(H,62,70)(H,63,69)(H,66,74)/t44-,45-/m0/s1.

What are the key properties of [7-[2-[[3-[[(5S)-5-[[(2R)-2-acetamido-3-[2-[[8-(butanoyloxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]oxycarbonyloxy]ethyldisulfanyl]propanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate?

[7-[2-[[3-[[(5S)-5-[[(2R)-2-acetamido-3-[2-[[8-(butanoyloxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]oxycarbonyloxy]ethyldisulfanyl]propanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate has a molecular weight of 1283.50 g/mol, XLogP of 7.50, 32 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[2-[[3-[[(5S)-5-[[(2R)-2-acetamido-3-[2-[[8-(butanoyloxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]oxycarbonyloxy]ethyldisulfanyl]propanoyl]amino]-6-amino-6-oxohexyl]amino]-3-oxopropyl]disulfanyl]ethoxycarbonyloxy]-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl]methyl butanoate is sourced from PubChem (CID 170017516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).