5-[[5-amino-1-[[1-[[1-[[5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-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-[[(E)-3-hydroxydodec-5-enoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

C86H148N18O23 — CID 58960193

About 5-[[5-amino-1-[[1-[[1-[[5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-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-[[(E)-3-hydroxydodec-5-enoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

5-[[5-amino-1-[[1-[[1-[[5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-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-[[(E)-3-hydroxydodec-5-enoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 58960193) has the molecular formula C86H148N18O23 and a molecular weight of 1802.23 g/mol. Its IUPAC name is 5-[[5-amino-1-[[1-[[1-[[5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-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-[[(E)-3-hydroxydodec-5-enoyl]amino]-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-butan-2-yl-9,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-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-[[(E)-3-hydroxydodec-5-enoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 58960193
• Molecular Formula: C86H148N18O23
• Molecular Weight: 1802.23 g/mol
• Exact Mass: 1801.10
• IUPAC Name: 5-[[5-amino-1-[[1-[[1-[[5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-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-[[(E)-3-hydroxydodec-5-enoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CCCCCC/C=C/CC(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(C(C)CC)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(CC(C)C)NC(=O)C(C(C)C)NC1=O)C(C)C
• InChI: InChI=1S/C86H148N18O23/c1-18-20-21-22-23-24-25-26-52(105)42-68(110)91-58(37-44(3)4)78(118)96-57(31-36-69(111)112)73(113)92-55(29-34-66(89)108)76(116)102-70(49(13)14)84(124)99-61(40-47(9)10)81(121)94-54(28-33-65(88)107)75(115)101-63-43-127-86(126)72(51(17)19-2)104-77(117)56(30-35-67(90)109)95-79(119)59(38-45(5)6)97-74(114)53(27-32-64(87)106)93-80(120)60(39-46(7)8)98-82(122)62(41-48(11)12)100-85(125)71(50(15)16)103-83(63)123/h24-25,44-63,70-72,105H,18-23,26-43H2,1-17H3,(H2,87,106)(H2,88,107)(H2,89,108)(H2,90,109)(H,91,110)(H,92,113)(H,93,120)(H,94,121)(H,95,119)(H,96,118)(H,97,114)(H,98,122)(H,99,124)(H,100,125)(H,101,115)(H,102,116)(H,103,123)(H,104,117)(H,111,112)/b25-24+
• InChIKey: HFULEFHFWMFIME-OCOZRVBESA-N
• XLogP: -0.49
• TPSA: 663.59 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 22
• Rotatable Bonds: 51
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1802.23
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-butan-2-yl-9,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-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-[[(E)-3-hydroxydodec-5-enoyl]amino]-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-butan-2-yl-9,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-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-[[(E)-3-hydroxydodec-5-enoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 58960193) is 5-[[5-amino-1-[[1-[[1-[[5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-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-[[(E)-3-hydroxydodec-5-enoyl]amino]-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-butan-2-yl-9,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-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-[[(E)-3-hydroxydodec-5-enoyl]amino]-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-butan-2-yl-9,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-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-[[(E)-3-hydroxydodec-5-enoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is CCCCCC/C=C/CC(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(C(C)CC)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(CC(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-butan-2-yl-9,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-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-[[(E)-3-hydroxydodec-5-enoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is HFULEFHFWMFIME-OCOZRVBESA-N. The full InChI is InChI=1S/C86H148N18O23/c1-18-20-21-22-23-24-25-26-52(105)42-68(110)91-58(37-44(3)4)78(118)96-57(31-36-69(111)112)73(113)92-55(29-34-66(89)108)76(116)102-70(49(13)14)84(124)99-61(40-47(9)10)81(121)94-54(28-33-65(88)107)75(115)101-63-43-127-86(126)72(51(17)19-2)104-77(117)56(30-35-67(90)109)95-79(119)59(38-45(5)6)97-74(114)53(27-32-64(87)106)93-80(120)60(39-46(7)8)98-82(122)62(41-48(11)12)100-85(125)71(50(15)16)103-83(63)123/h24-25,44-63,70-72,105H,18-23,26-43H2,1-17H3,(H2,87,106)(H2,88,107)(H2,89,108)(H2,90,109)(H,91,110)(H,92,113)(H,93,120)(H,94,121)(H,95,119)(H,96,118)(H,97,114)(H,98,122)(H,99,124)(H,100,125)(H,101,115)(H,102,116)(H,103,123)(H,104,117)(H,111,112)/b25-24+.

What are the key properties of 5-[[5-amino-1-[[1-[[1-[[5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-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-[[(E)-3-hydroxydodec-5-enoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

5-[[5-amino-1-[[1-[[1-[[5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-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-[[(E)-3-hydroxydodec-5-enoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1802.23 g/mol, XLogP of -0.49, 51 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-butan-2-yl-9,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-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-[[(E)-3-hydroxydodec-5-enoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 58960193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).