4-[[5-amino-2-[[5-amino-2-[[5-amino-2-(3-hydroxydecanoylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-[1-[2-[[1-[[13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid

C87H138N14O26 — CID 75054954

About 4-[[5-amino-2-[[5-amino-2-[[5-amino-2-(3-hydroxydecanoylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-[1-[2-[[1-[[13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid

4-[[5-amino-2-[[5-amino-2-[[5-amino-2-(3-hydroxydecanoylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-[1-[2-[[1-[[13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid (PubChem CID 75054954) has the molecular formula C87H138N14O26 and a molecular weight of 1796.13 g/mol. Its IUPAC name is 4-[[5-amino-2-[[5-amino-2-[[5-amino-2-(3-hydroxydecanoylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-[1-[2-[[1-[[13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[5-amino-2-[[5-amino-2-[[5-amino-2-(3-hydroxydecanoylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-[1-[2-[[1-[[13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid
• PubChem CID: 75054954
• Molecular Formula: C87H138N14O26
• Molecular Weight: 1796.13 g/mol
• Exact Mass: 1794.99
• IUPAC Name: 4-[[5-amino-2-[[5-amino-2-[[5-amino-2-(3-hydroxydecanoylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-[1-[2-[[1-[[13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid
• SMILES: CCCCCCCC(O)CC(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)OC(C)C(=O)N1CCCC1C(=O)N(C)C(CC(C)C)C(=O)NC1C(=O)NC(C(C)CC)C(O)CC(=O)OC(C(C)C)C(=O)C(C)C(=O)NC(CC(C)C)C(=O)N2CCCC2C(=O)N(C)C(Cc2ccc(OC)cc2)C(=O)OC1C
• InChI: InChI=1S/C87H138N14O26/c1-16-18-19-20-21-24-54(102)44-69(107)91-56(31-35-66(88)104)77(113)92-57(32-36-67(89)105)78(114)93-58(33-37-68(90)106)79(115)94-59(34-38-70(108)109)86(122)126-52(12)82(118)100-39-22-25-61(100)84(120)98(13)63(42-47(5)6)80(116)97-73-51(11)125-87(123)64(43-53-27-29-55(124-15)30-28-53)99(14)85(121)62-26-23-40-101(62)83(119)60(41-46(3)4)95-76(112)50(10)74(111)75(48(7)8)127-71(110)45-65(103)72(49(9)17-2)96-81(73)117/h27-30,46-52,54,56-65,72-73,75,102-103H,16-26,31-45H2,1-15H3,(H2,88,104)(H2,89,105)(H2,90,106)(H,91,107)(H,92,113)(H,93,114)(H,94,115)(H,95,112)(H,96,117)(H,97,116)(H,108,109)
• InChIKey: GXKAOWYTJPGGBI-UHFFFAOYSA-N
• XLogP: 0.58
• TPSA: 597.17 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 44
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1796.13
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-2-[[5-amino-2-[[5-amino-2-(3-hydroxydecanoylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-[1-[2-[[1-[[13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid?

The IUPAC name of 4-[[5-amino-2-[[5-amino-2-[[5-amino-2-(3-hydroxydecanoylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-[1-[2-[[1-[[13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid (CID 75054954) is 4-[[5-amino-2-[[5-amino-2-[[5-amino-2-(3-hydroxydecanoylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-[1-[2-[[1-[[13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid.

What is the SMILES notation for 4-[[5-amino-2-[[5-amino-2-[[5-amino-2-(3-hydroxydecanoylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-[1-[2-[[1-[[13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid?

The canonical SMILES for 4-[[5-amino-2-[[5-amino-2-[[5-amino-2-(3-hydroxydecanoylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-[1-[2-[[1-[[13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid is CCCCCCCC(O)CC(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)OC(C)C(=O)N1CCCC1C(=O)N(C)C(CC(C)C)C(=O)NC1C(=O)NC(C(C)CC)C(O)CC(=O)OC(C(C)C)C(=O)C(C)C(=O)NC(CC(C)C)C(=O)N2CCCC2C(=O)N(C)C(Cc2ccc(OC)cc2)C(=O)OC1C.

What is the InChIKey of 4-[[5-amino-2-[[5-amino-2-[[5-amino-2-(3-hydroxydecanoylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-[1-[2-[[1-[[13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid?

The InChIKey is GXKAOWYTJPGGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H138N14O26/c1-16-18-19-20-21-24-54(102)44-69(107)91-56(31-35-66(88)104)77(113)92-57(32-36-67(89)105)78(114)93-58(33-37-68(90)106)79(115)94-59(34-38-70(108)109)86(122)126-52(12)82(118)100-39-22-25-61(100)84(120)98(13)63(42-47(5)6)80(116)97-73-51(11)125-87(123)64(43-53-27-29-55(124-15)30-28-53)99(14)85(121)62-26-23-40-101(62)83(119)60(41-46(3)4)95-76(112)50(10)74(111)75(48(7)8)127-71(110)45-65(103)72(49(9)17-2)96-81(73)117/h27-30,46-52,54,56-65,72-73,75,102-103H,16-26,31-45H2,1-15H3,(H2,88,104)(H2,89,105)(H2,90,106)(H,91,107)(H,92,113)(H,93,114)(H,94,115)(H,95,112)(H,96,117)(H,97,116)(H,108,109).

What are the key properties of 4-[[5-amino-2-[[5-amino-2-[[5-amino-2-(3-hydroxydecanoylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-[1-[2-[[1-[[13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid?

4-[[5-amino-2-[[5-amino-2-[[5-amino-2-(3-hydroxydecanoylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-[1-[2-[[1-[[13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid has a molecular weight of 1796.13 g/mol, XLogP of 0.58, 44 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-2-[[5-amino-2-[[5-amino-2-(3-hydroxydecanoylamino)-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-[1-[2-[[1-[[13-butan-2-yl-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid is sourced from PubChem (CID 75054954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).