5-amino-4-[5-[13-[4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]pentanoylamino]-5-oxopentanoic acid

C79H91N19O12 — CID 177116750

About 5-amino-4-[5-[13-[4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]pentanoylamino]-5-oxopentanoic acid

5-amino-4-[5-[13-[4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]pentanoylamino]-5-oxopentanoic acid (PubChem CID 177116750) has the molecular formula C79H91N19O12 and a molecular weight of 1498.72 g/mol. Its IUPAC name is 5-amino-4-[5-[13-[4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]pentanoylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-4-[5-[13-[4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]pentanoylamino]-5-oxopentanoic acid
• PubChem CID: 177116750
• Molecular Formula: C79H91N19O12
• Molecular Weight: 1498.72 g/mol
• Exact Mass: 1497.71
• IUPAC Name: 5-amino-4-[5-[13-[4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]pentanoylamino]-5-oxopentanoic acid
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)CCC(NC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2CCCCC(=O)NC(CCC(=O)O)C(N)=O)-c2ccccc21)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
• InChI: InChI=1S/C79H91N19O12/c1-3-4-29-64-93-71-72(53-23-9-13-27-57(53)90-74(71)81)96(64)38-18-16-37-83-65(100)33-31-59(78(109)92-61(41-49-43-85-56-26-12-8-21-51(49)56)79(110)87-46(2)76(107)91-60(77(108)86-44-63(80)99)40-48-42-84-55-25-11-7-20-50(48)55)89-67(102)34-35-68(103)97-45-47-19-5-6-22-52(47)73-70(54-24-10-14-28-62(54)97)94-95-98(73)39-17-15-30-66(101)88-58(75(82)106)32-36-69(104)105/h5-14,19-28,42-43,46,58-61,84-85H,3-4,15-18,29-41,44-45H2,1-2H3,(H2,80,99)(H2,81,90)(H2,82,106)(H,83,100)(H,86,108)(H,87,110)(H,88,101)(H,89,102)(H,91,107)(H,92,109)(H,104,105)
• InChIKey: NXVFGDVQRWGWIV-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 466.51 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 38
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1498.72
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[5-[13-[4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]pentanoylamino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-4-[5-[13-[4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]pentanoylamino]-5-oxopentanoic acid (CID 177116750) is 5-amino-4-[5-[13-[4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]pentanoylamino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-4-[5-[13-[4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]pentanoylamino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-4-[5-[13-[4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]pentanoylamino]-5-oxopentanoic acid is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)CCC(NC(=O)CCC(=O)N1Cc2ccccc2-c2c(nnn2CCCCC(=O)NC(CCC(=O)O)C(N)=O)-c2ccccc21)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O.

What is the InChIKey of 5-amino-4-[5-[13-[4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]pentanoylamino]-5-oxopentanoic acid?

The InChIKey is NXVFGDVQRWGWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H91N19O12/c1-3-4-29-64-93-71-72(53-23-9-13-27-57(53)90-74(71)81)96(64)38-18-16-37-83-65(100)33-31-59(78(109)92-61(41-49-43-85-56-26-12-8-21-51(49)56)79(110)87-46(2)76(107)91-60(77(108)86-44-63(80)99)40-48-42-84-55-25-11-7-20-50(48)55)89-67(102)34-35-68(103)97-45-47-19-5-6-22-52(47)73-70(54-24-10-14-28-62(54)97)94-95-98(73)39-17-15-30-66(101)88-58(75(82)106)32-36-69(104)105/h5-14,19-28,42-43,46,58-61,84-85H,3-4,15-18,29-41,44-45H2,1-2H3,(H2,80,99)(H2,81,90)(H2,82,106)(H,83,100)(H,86,108)(H,87,110)(H,88,101)(H,89,102)(H,91,107)(H,92,109)(H,104,105).

What are the key properties of 5-amino-4-[5-[13-[4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]pentanoylamino]-5-oxopentanoic acid?

5-amino-4-[5-[13-[4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]pentanoylamino]-5-oxopentanoic acid has a molecular weight of 1498.72 g/mol, XLogP of 5.45, 38 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-[5-[13-[4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-1-[[1-[[1-[[1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]pentanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 177116750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).