N-[3,25-dibutyl-4,11,19,26-tetramethyl-6-(3-methylbutyl)-15-(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]-4-ethyl-N-methyl-1-[3-methyl-2-[methyl(2-oxobutanoyl)amino]butanoyl]pyrrolidine-2-carboxamide

C62H104N10O13 — CID 163050968

About N-[3,25-dibutyl-4,11,19,26-tetramethyl-6-(3-methylbutyl)-15-(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]-4-ethyl-N-methyl-1-[3-methyl-2-[methyl(2-oxobutanoyl)amino]butanoyl]pyrrolidine-2-carboxamide

N-[3,25-dibutyl-4,11,19,26-tetramethyl-6-(3-methylbutyl)-15-(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]-4-ethyl-N-methyl-1-[3-methyl-2-[methyl(2-oxobutanoyl)amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 163050968) has the molecular formula C62H104N10O13 and a molecular weight of 1197.57 g/mol. Its IUPAC name is N-[3,25-dibutyl-4,11,19,26-tetramethyl-6-(3-methylbutyl)-15-(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]-4-ethyl-N-methyl-1-[3-methyl-2-[methyl(2-oxobutanoyl)amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3,25-dibutyl-4,11,19,26-tetramethyl-6-(3-methylbutyl)-15-(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]-4-ethyl-N-methyl-1-[3-methyl-2-[methyl(2-oxobutanoyl)amino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 163050968
• Molecular Formula: C62H104N10O13
• Molecular Weight: 1197.57 g/mol
• Exact Mass: 1196.78
• IUPAC Name: N-[3,25-dibutyl-4,11,19,26-tetramethyl-6-(3-methylbutyl)-15-(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]-4-ethyl-N-methyl-1-[3-methyl-2-[methyl(2-oxobutanoyl)amino]butanoyl]pyrrolidine-2-carboxamide
• SMILES: CCCCC1C(=O)N2CCCC2C(=O)N(C)C(CCCC)C(=O)NCC(=O)OC(C)C(N(C)C(=O)C2CC(CC)CN2C(=O)C(C(C)C)N(C)C(=O)C(=O)CC)C(=O)NC(CC(C)C)C(=O)N2CC(C)CC2C(=O)NC(CCC(C)C)C(=O)N1C
• InChI: InChI=1S/C62H104N10O13/c1-17-21-24-44-53(75)63-33-50(74)85-40(12)52(69(16)59(81)48-32-41(19-3)35-72(48)62(84)51(38(9)10)68(15)61(83)49(73)20-4)55(77)65-43(30-37(7)8)57(79)71-34-39(11)31-47(71)54(76)64-42(28-27-36(5)6)56(78)67(14)45(25-22-18-2)60(82)70-29-23-26-46(70)58(80)66(44)13/h36-48,51-52H,17-35H2,1-16H3,(H,63,75)(H,64,76)(H,65,77)
• InChIKey: WCWWKTKKZFNPAT-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 272.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1197.57
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
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-[3,25-dibutyl-4,11,19,26-tetramethyl-6-(3-methylbutyl)-15-(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]-4-ethyl-N-methyl-1-[3-methyl-2-[methyl(2-oxobutanoyl)amino]butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[3,25-dibutyl-4,11,19,26-tetramethyl-6-(3-methylbutyl)-15-(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]-4-ethyl-N-methyl-1-[3-methyl-2-[methyl(2-oxobutanoyl)amino]butanoyl]pyrrolidine-2-carboxamide (CID 163050968) is N-[3,25-dibutyl-4,11,19,26-tetramethyl-6-(3-methylbutyl)-15-(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]-4-ethyl-N-methyl-1-[3-methyl-2-[methyl(2-oxobutanoyl)amino]butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[3,25-dibutyl-4,11,19,26-tetramethyl-6-(3-methylbutyl)-15-(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]-4-ethyl-N-methyl-1-[3-methyl-2-[methyl(2-oxobutanoyl)amino]butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[3,25-dibutyl-4,11,19,26-tetramethyl-6-(3-methylbutyl)-15-(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]-4-ethyl-N-methyl-1-[3-methyl-2-[methyl(2-oxobutanoyl)amino]butanoyl]pyrrolidine-2-carboxamide is CCCCC1C(=O)N2CCCC2C(=O)N(C)C(CCCC)C(=O)NCC(=O)OC(C)C(N(C)C(=O)C2CC(CC)CN2C(=O)C(C(C)C)N(C)C(=O)C(=O)CC)C(=O)NC(CC(C)C)C(=O)N2CC(C)CC2C(=O)NC(CCC(C)C)C(=O)N1C.

What is the InChIKey of N-[3,25-dibutyl-4,11,19,26-tetramethyl-6-(3-methylbutyl)-15-(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]-4-ethyl-N-methyl-1-[3-methyl-2-[methyl(2-oxobutanoyl)amino]butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is WCWWKTKKZFNPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H104N10O13/c1-17-21-24-44-53(75)63-33-50(74)85-40(12)52(69(16)59(81)48-32-41(19-3)35-72(48)62(84)51(38(9)10)68(15)61(83)49(73)20-4)55(77)65-43(30-37(7)8)57(79)71-34-39(11)31-47(71)54(76)64-42(28-27-36(5)6)56(78)67(14)45(25-22-18-2)60(82)70-29-23-26-46(70)58(80)66(44)13/h36-48,51-52H,17-35H2,1-16H3,(H,63,75)(H,64,76)(H,65,77).

What are the key properties of N-[3,25-dibutyl-4,11,19,26-tetramethyl-6-(3-methylbutyl)-15-(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]-4-ethyl-N-methyl-1-[3-methyl-2-[methyl(2-oxobutanoyl)amino]butanoyl]pyrrolidine-2-carboxamide?

N-[3,25-dibutyl-4,11,19,26-tetramethyl-6-(3-methylbutyl)-15-(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]-4-ethyl-N-methyl-1-[3-methyl-2-[methyl(2-oxobutanoyl)amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1197.57 g/mol, XLogP of 3.68, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,25-dibutyl-4,11,19,26-tetramethyl-6-(3-methylbutyl)-15-(2-methylpropyl)-2,5,8,14,17,21,24,27-octaoxo-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]-4-ethyl-N-methyl-1-[3-methyl-2-[methyl(2-oxobutanoyl)amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163050968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).