3-[6-(2-amino-1-hydroxy-2-oxoethyl)-9-butan-2-yl-28-heptyl-3,31-bis(1-hydroxyethyl)-21-(1-hydroxy-2-methylpropyl)-10,18-dimethyl-15,34-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide

C65H114N14O18 — CID 163062031

About 3-[6-(2-amino-1-hydroxy-2-oxoethyl)-9-butan-2-yl-28-heptyl-3,31-bis(1-hydroxyethyl)-21-(1-hydroxy-2-methylpropyl)-10,18-dimethyl-15,34-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide

3-[6-(2-amino-1-hydroxy-2-oxoethyl)-9-butan-2-yl-28-heptyl-3,31-bis(1-hydroxyethyl)-21-(1-hydroxy-2-methylpropyl)-10,18-dimethyl-15,34-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide (PubChem CID 163062031) has the molecular formula C65H114N14O18 and a molecular weight of 1379.71 g/mol. Its IUPAC name is 3-[6-(2-amino-1-hydroxy-2-oxoethyl)-9-butan-2-yl-28-heptyl-3,31-bis(1-hydroxyethyl)-21-(1-hydroxy-2-methylpropyl)-10,18-dimethyl-15,34-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide.

Molecular Properties

• Compound Name: 3-[6-(2-amino-1-hydroxy-2-oxoethyl)-9-butan-2-yl-28-heptyl-3,31-bis(1-hydroxyethyl)-21-(1-hydroxy-2-methylpropyl)-10,18-dimethyl-15,34-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide
• PubChem CID: 163062031
• Molecular Formula: C65H114N14O18
• Molecular Weight: 1379.71 g/mol
• Exact Mass: 1378.84
• IUPAC Name: 3-[6-(2-amino-1-hydroxy-2-oxoethyl)-9-butan-2-yl-28-heptyl-3,31-bis(1-hydroxyethyl)-21-(1-hydroxy-2-methylpropyl)-10,18-dimethyl-15,34-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide
• SMILES: CCCCCCCC1CC(=O)NC(C(C)C)C(=O)NC(C(O)C(C)C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)N(C)C(C(C)CC)C(=O)NC(C(O)C(N)=O)C(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)N1
• InChI: InChI=1S/C65H114N14O18/c1-16-18-19-20-21-23-39-30-45(83)73-46(33(7)8)59(91)76-49(52(84)34(9)10)61(93)68-36(12)55(87)71-41(28-31(3)4)56(88)70-40(25-26-44(66)82)64(96)78(15)51(35(11)17-2)63(95)77-50(53(85)54(67)86)62(94)75-48(38(14)81)65(97)79-27-22-24-43(79)58(90)72-42(29-32(5)6)57(89)74-47(37(13)80)60(92)69-39/h31-43,46-53,80-81,84-85H,16-30H2,1-15H3,(H2,66,82)(H2,67,86)(H,68,93)(H,69,92)(H,70,88)(H,71,87)(H,72,90)(H,73,83)(H,74,89)(H,75,94)(H,76,91)(H,77,95)
• InChIKey: ZGEFAENLWOFMKR-UHFFFAOYSA-N
• XLogP: -2.88
• TPSA: 498.72 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1379.71
LogP ≤ 5	-2.88
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-amino-1-hydroxy-2-oxoethyl)-9-butan-2-yl-28-heptyl-3,31-bis(1-hydroxyethyl)-21-(1-hydroxy-2-methylpropyl)-10,18-dimethyl-15,34-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide?

The IUPAC name of 3-[6-(2-amino-1-hydroxy-2-oxoethyl)-9-butan-2-yl-28-heptyl-3,31-bis(1-hydroxyethyl)-21-(1-hydroxy-2-methylpropyl)-10,18-dimethyl-15,34-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide (CID 163062031) is 3-[6-(2-amino-1-hydroxy-2-oxoethyl)-9-butan-2-yl-28-heptyl-3,31-bis(1-hydroxyethyl)-21-(1-hydroxy-2-methylpropyl)-10,18-dimethyl-15,34-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide.

What is the SMILES notation for 3-[6-(2-amino-1-hydroxy-2-oxoethyl)-9-butan-2-yl-28-heptyl-3,31-bis(1-hydroxyethyl)-21-(1-hydroxy-2-methylpropyl)-10,18-dimethyl-15,34-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide?

The canonical SMILES for 3-[6-(2-amino-1-hydroxy-2-oxoethyl)-9-butan-2-yl-28-heptyl-3,31-bis(1-hydroxyethyl)-21-(1-hydroxy-2-methylpropyl)-10,18-dimethyl-15,34-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide is CCCCCCCC1CC(=O)NC(C(C)C)C(=O)NC(C(O)C(C)C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)N(C)C(C(C)CC)C(=O)NC(C(O)C(N)=O)C(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)N1.

What is the InChIKey of 3-[6-(2-amino-1-hydroxy-2-oxoethyl)-9-butan-2-yl-28-heptyl-3,31-bis(1-hydroxyethyl)-21-(1-hydroxy-2-methylpropyl)-10,18-dimethyl-15,34-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide?

The InChIKey is ZGEFAENLWOFMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H114N14O18/c1-16-18-19-20-21-23-39-30-45(83)73-46(33(7)8)59(91)76-49(52(84)34(9)10)61(93)68-36(12)55(87)71-41(28-31(3)4)56(88)70-40(25-26-44(66)82)64(96)78(15)51(35(11)17-2)63(95)77-50(53(85)54(67)86)62(94)75-48(38(14)81)65(97)79-27-22-24-43(79)58(90)72-42(29-32(5)6)57(89)74-47(37(13)80)60(92)69-39/h31-43,46-53,80-81,84-85H,16-30H2,1-15H3,(H2,66,82)(H2,67,86)(H,68,93)(H,69,92)(H,70,88)(H,71,87)(H,72,90)(H,73,83)(H,74,89)(H,75,94)(H,76,91)(H,77,95).

What are the key properties of 3-[6-(2-amino-1-hydroxy-2-oxoethyl)-9-butan-2-yl-28-heptyl-3,31-bis(1-hydroxyethyl)-21-(1-hydroxy-2-methylpropyl)-10,18-dimethyl-15,34-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide?

3-[6-(2-amino-1-hydroxy-2-oxoethyl)-9-butan-2-yl-28-heptyl-3,31-bis(1-hydroxyethyl)-21-(1-hydroxy-2-methylpropyl)-10,18-dimethyl-15,34-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide has a molecular weight of 1379.71 g/mol, XLogP of -2.88, 22 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-amino-1-hydroxy-2-oxoethyl)-9-butan-2-yl-28-heptyl-3,31-bis(1-hydroxyethyl)-21-(1-hydroxy-2-methylpropyl)-10,18-dimethyl-15,34-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide is sourced from PubChem (CID 163062031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).