N-[1-[[11-butan-2-yl-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide

C53H82N8O13 — CID 123881260

About N-[1-[[11-butan-2-yl-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide

N-[1-[[11-butan-2-yl-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide (PubChem CID 123881260) has the molecular formula C53H82N8O13 and a molecular weight of 1039.28 g/mol. Its IUPAC name is N-[1-[[11-butan-2-yl-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[11-butan-2-yl-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide
• PubChem CID: 123881260
• Molecular Formula: C53H82N8O13
• Molecular Weight: 1039.28 g/mol
• Exact Mass: 1038.60
• IUPAC Name: N-[1-[[11-butan-2-yl-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide
• SMILES: CCC(C)C1NC(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)C2CCCN2C(=O)C(C)=O)C(C)OC(=O)C(Cc2ccc(OC)cc2)N(C)C(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)CC1O
• InChI: InChI=1S/C53H82N8O13/c1-14-31(6)43-41(63)28-42(64)57-53(9,10)52(72)54-36(25-29(2)3)48(68)61-24-16-18-38(61)50(70)59(12)40(27-34-19-21-35(73-13)22-20-34)51(71)74-33(8)44(46(66)55-43)56-45(65)39(26-30(4)5)58(11)49(69)37-17-15-23-60(37)47(67)32(7)62/h19-22,29-31,33,36-41,43-44,63H,14-18,23-28H2,1-13H3,(H,54,72)(H,55,66)(H,56,65)(H,57,64)
• InChIKey: ZUGYCXOHZXVRDY-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 270.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.28
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[11-butan-2-yl-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[1-[[11-butan-2-yl-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide (CID 123881260) is N-[1-[[11-butan-2-yl-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-[[11-butan-2-yl-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-[[11-butan-2-yl-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide is CCC(C)C1NC(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)C2CCCN2C(=O)C(C)=O)C(C)OC(=O)C(Cc2ccc(OC)cc2)N(C)C(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)CC1O.

What is the InChIKey of N-[1-[[11-butan-2-yl-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide?

The InChIKey is ZUGYCXOHZXVRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H82N8O13/c1-14-31(6)43-41(63)28-42(64)57-53(9,10)52(72)54-36(25-29(2)3)48(68)61-24-16-18-38(61)50(70)59(12)40(27-34-19-21-35(73-13)22-20-34)51(71)74-33(8)44(46(66)55-43)56-45(65)39(26-30(4)5)58(11)49(69)37-17-15-23-60(37)47(67)32(7)62/h19-22,29-31,33,36-41,43-44,63H,14-18,23-28H2,1-13H3,(H,54,72)(H,55,66)(H,56,65)(H,57,64).

What are the key properties of N-[1-[[11-butan-2-yl-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide?

N-[1-[[11-butan-2-yl-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 1039.28 g/mol, XLogP of 1.65, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[11-butan-2-yl-10-hydroxy-18-[(4-methoxyphenyl)methyl]-6,6,15,19-tetramethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-16-oxa-1,4,7,12,19-pentazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 123881260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).