4-[[5-amino-2-[[5-amino-2-(3-hydroxydecanoylamino)-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

C82H130N12O24 — CID 75054953

About 4-[[5-amino-2-[[5-amino-2-(3-hydroxydecanoylamino)-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-(3-hydroxydecanoylamino)-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 75054953) has the molecular formula C82H130N12O24 and a molecular weight of 1668.00 g/mol. Its IUPAC name is 4-[[5-amino-2-[[5-amino-2-(3-hydroxydecanoylamino)-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-(3-hydroxydecanoylamino)-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: 75054953
• Molecular Formula: C82H130N12O24
• Molecular Weight: 1668.00 g/mol
• Exact Mass: 1666.93
• IUPAC Name: 4-[[5-amino-2-[[5-amino-2-(3-hydroxydecanoylamino)-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(=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/C82H130N12O24/c1-16-18-19-20-21-24-52(95)42-65(99)85-54(31-34-63(83)97)73(105)86-55(32-35-64(84)98)74(106)87-56(33-36-66(100)101)81(113)117-50(12)77(109)93-37-22-25-58(93)79(111)91(13)60(40-45(5)6)75(107)90-69-49(11)116-82(114)61(41-51-27-29-53(115-15)30-28-51)92(14)80(112)59-26-23-38-94(59)78(110)57(39-44(3)4)88-72(104)48(10)70(103)71(46(7)8)118-67(102)43-62(96)68(47(9)17-2)89-76(69)108/h27-30,44-50,52,54-62,68-69,71,95-96H,16-26,31-43H2,1-15H3,(H2,83,97)(H2,84,98)(H,85,99)(H,86,105)(H,87,106)(H,88,104)(H,89,108)(H,90,107)(H,100,101)
• InChIKey: BUHGEDVBBOQECR-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 524.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 39
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1668.00
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

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-(3-hydroxydecanoylamino)-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-(3-hydroxydecanoylamino)-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 75054953) is 4-[[5-amino-2-[[5-amino-2-(3-hydroxydecanoylamino)-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-(3-hydroxydecanoylamino)-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-(3-hydroxydecanoylamino)-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(=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-(3-hydroxydecanoylamino)-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 BUHGEDVBBOQECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H130N12O24/c1-16-18-19-20-21-24-52(95)42-65(99)85-54(31-34-63(83)97)73(105)86-55(32-35-64(84)98)74(106)87-56(33-36-66(100)101)81(113)117-50(12)77(109)93-37-22-25-58(93)79(111)91(13)60(40-45(5)6)75(107)90-69-49(11)116-82(114)61(41-51-27-29-53(115-15)30-28-51)92(14)80(112)59-26-23-38-94(59)78(110)57(39-44(3)4)88-72(104)48(10)70(103)71(46(7)8)118-67(102)43-62(96)68(47(9)17-2)89-76(69)108/h27-30,44-50,52,54-62,68-69,71,95-96H,16-26,31-43H2,1-15H3,(H2,83,97)(H2,84,98)(H,85,99)(H,86,105)(H,87,106)(H,88,104)(H,89,108)(H,90,107)(H,100,101).

What are the key properties of 4-[[5-amino-2-[[5-amino-2-(3-hydroxydecanoylamino)-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-(3-hydroxydecanoylamino)-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 1668.00 g/mol, XLogP of 1.83, 39 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-2-[[5-amino-2-(3-hydroxydecanoylamino)-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 75054953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).