N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[9-benzyl-27-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-12,21-di(propan-2-yl)-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide

C54H81N11O10 — CID 75251929

About N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[9-benzyl-27-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-12,21-di(propan-2-yl)-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide

N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[9-benzyl-27-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-12,21-di(propan-2-yl)-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 75251929) has the molecular formula C54H81N11O10 and a molecular weight of 1044.31 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[9-benzyl-27-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-12,21-di(propan-2-yl)-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[9-benzyl-27-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-12,21-di(propan-2-yl)-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 75251929
• Molecular Formula: C54H81N11O10
• Molecular Weight: 1044.31 g/mol
• Exact Mass: 1043.62
• IUPAC Name: N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[9-benzyl-27-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-12,21-di(propan-2-yl)-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide
• SMILES: CCC(C)C(NC(=O)C1CCCN1C(=O)C1=CNC(C(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)NC(Cc2ccccc2)C(=O)N2CCCC2C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)N1)C(N)=O
• InChI: InChI=1S/C54H81N11O10/c1-9-33(8)44(45(55)66)61-49(70)39-20-13-23-62(39)52(73)37-29-56-43(32(6)7)54(75)64-25-15-21-40(64)48(69)60-42(31(4)5)50(71)58-36(28-34-17-11-10-12-18-34)51(72)65-26-16-22-41(65)53(74)63-24-14-19-38(63)47(68)57-35(27-30(2)3)46(67)59-37/h10-12,17-18,29-33,35-36,38-44,56H,9,13-16,19-28H2,1-8H3,(H2,55,66)(H,57,68)(H,58,71)(H,59,67)(H,60,69)(H,61,70)
• InChIKey: SUJVRPQXYBCDBY-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 281.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.31
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[9-benzyl-27-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-12,21-di(propan-2-yl)-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[9-benzyl-27-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-12,21-di(propan-2-yl)-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide (CID 75251929) is N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[9-benzyl-27-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-12,21-di(propan-2-yl)-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[9-benzyl-27-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-12,21-di(propan-2-yl)-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[9-benzyl-27-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-12,21-di(propan-2-yl)-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide is CCC(C)C(NC(=O)C1CCCN1C(=O)C1=CNC(C(C)C)C(=O)N2CCCC2C(=O)NC(C(C)C)C(=O)NC(Cc2ccccc2)C(=O)N2CCCC2C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)N1)C(N)=O.

What is the InChIKey of N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[9-benzyl-27-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-12,21-di(propan-2-yl)-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is SUJVRPQXYBCDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H81N11O10/c1-9-33(8)44(45(55)66)61-49(70)39-20-13-23-62(39)52(73)37-29-56-43(32(6)7)54(75)64-25-15-21-40(64)48(69)60-42(31(4)5)50(71)58-36(28-34-17-11-10-12-18-34)51(72)65-26-16-22-41(65)53(74)63-24-14-19-38(63)47(68)57-35(27-30(2)3)46(67)59-37/h10-12,17-18,29-33,35-36,38-44,56H,9,13-16,19-28H2,1-8H3,(H2,55,66)(H,57,68)(H,58,71)(H,59,67)(H,60,69)(H,61,70).

What are the key properties of N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[9-benzyl-27-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-12,21-di(propan-2-yl)-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide?

N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[9-benzyl-27-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-12,21-di(propan-2-yl)-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 1044.31 g/mol, XLogP of 0.95, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-amino-3-methyl-1-oxopentan-2-yl)-1-[9-benzyl-27-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-12,21-di(propan-2-yl)-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 75251929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).