5-[[5-amino-1-[[1-[[1-[[5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3,9,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-18,21-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid

C83H144N18O23 — CID 58960195

About 5-[[5-amino-1-[[1-[[1-[[5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3,9,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-18,21-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid

5-[[5-amino-1-[[1-[[1-[[5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3,9,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-18,21-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 58960195) has the molecular formula C83H144N18O23 and a molecular weight of 1762.17 g/mol. Its IUPAC name is 5-[[5-amino-1-[[1-[[1-[[5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3,9,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-18,21-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[5-amino-1-[[1-[[1-[[5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3,9,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-18,21-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 58960195
• Molecular Formula: C83H144N18O23
• Molecular Weight: 1762.17 g/mol
• Exact Mass: 1761.07
• IUPAC Name: 5-[[5-amino-1-[[1-[[1-[[5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3,9,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-18,21-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CCCCCCCC(O)CC(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC1COC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC1=O)C(C)C
• InChI: InChI=1S/C83H144N18O23/c1-18-19-20-21-22-23-49(102)39-65(107)88-55(34-41(2)3)75(115)93-54(28-33-66(108)109)70(110)89-53(27-32-64(87)106)74(114)99-67(46(12)13)80(120)95-57(36-43(6)7)78(118)92-52(26-31-63(86)105)73(113)98-60-40-124-83(123)59(38-45(10)11)97-72(112)51(25-30-62(85)104)91-76(116)56(35-42(4)5)94-71(111)50(24-29-61(84)103)90-77(117)58(37-44(8)9)96-81(121)68(47(14)15)101-82(122)69(48(16)17)100-79(60)119/h41-60,67-69,102H,18-40H2,1-17H3,(H2,84,103)(H2,85,104)(H2,86,105)(H2,87,106)(H,88,107)(H,89,110)(H,90,117)(H,91,116)(H,92,118)(H,93,115)(H,94,111)(H,95,120)(H,96,121)(H,97,112)(H,98,113)(H,99,114)(H,100,119)(H,101,122)(H,108,109)
• InChIKey: MNNGGMDSZRTILB-UHFFFAOYSA-N
• XLogP: -1.43
• TPSA: 663.59 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 22
• Rotatable Bonds: 49
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1762.17
LogP ≤ 5	-1.43
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-amino-1-[[1-[[1-[[5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3,9,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-18,21-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[5-amino-1-[[1-[[1-[[5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3,9,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-18,21-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 58960195) is 5-[[5-amino-1-[[1-[[1-[[5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3,9,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-18,21-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[5-amino-1-[[1-[[1-[[5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3,9,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-18,21-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[5-amino-1-[[1-[[1-[[5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3,9,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-18,21-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid is CCCCCCCC(O)CC(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC1COC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC1=O)C(C)C.

What is the InChIKey of 5-[[5-amino-1-[[1-[[1-[[5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3,9,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-18,21-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is MNNGGMDSZRTILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H144N18O23/c1-18-19-20-21-22-23-49(102)39-65(107)88-55(34-41(2)3)75(115)93-54(28-33-66(108)109)70(110)89-53(27-32-64(87)106)74(114)99-67(46(12)13)80(120)95-57(36-43(6)7)78(118)92-52(26-31-63(86)105)73(113)98-60-40-124-83(123)59(38-45(10)11)97-72(112)51(25-30-62(85)104)91-76(116)56(35-42(4)5)94-71(111)50(24-29-61(84)103)90-77(117)58(37-44(8)9)96-81(121)68(47(14)15)101-82(122)69(48(16)17)100-79(60)119/h41-60,67-69,102H,18-40H2,1-17H3,(H2,84,103)(H2,85,104)(H2,86,105)(H2,87,106)(H,88,107)(H,89,110)(H,90,117)(H,91,116)(H,92,118)(H,93,115)(H,94,111)(H,95,120)(H,96,121)(H,97,112)(H,98,113)(H,99,114)(H,100,119)(H,101,122)(H,108,109).

What are the key properties of 5-[[5-amino-1-[[1-[[1-[[5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3,9,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-18,21-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid?

5-[[5-amino-1-[[1-[[1-[[5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3,9,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-18,21-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1762.17 g/mol, XLogP of -1.43, 49 rotatable bonds, 20 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-amino-1-[[1-[[1-[[5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3,9,15-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-18,21-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 58960195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).