N-[5-benzyl-2,15-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]butanamide

C40H62N6O9 — CID 163104579

About N-[5-benzyl-2,15-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]butanamide

N-[5-benzyl-2,15-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]butanamide (PubChem CID 163104579) has the molecular formula C40H62N6O9 and a molecular weight of 770.97 g/mol. Its IUPAC name is N-[5-benzyl-2,15-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]butanamide.

Molecular Properties

• Compound Name: N-[5-benzyl-2,15-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]butanamide
• PubChem CID: 163104579
• Molecular Formula: C40H62N6O9
• Molecular Weight: 770.97 g/mol
• Exact Mass: 770.46
• IUPAC Name: N-[5-benzyl-2,15-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]butanamide
• SMILES: CCCC(=O)NC1C(=O)NC(C(C)CC)C(=O)NC2CCC(O)N(C2=O)C(C(C)CC)C(=O)N(C)C(Cc2ccccc2)C(=O)NC(C(C)C)C(=O)OC1C
• InChI: InChI=1S/C40H62N6O9/c1-10-16-29(47)42-33-25(8)55-40(54)31(22(4)5)43-35(49)28(21-26-17-14-13-15-18-26)45(9)39(53)34(24(7)12-3)46-30(48)20-19-27(38(46)52)41-36(50)32(23(6)11-2)44-37(33)51/h13-15,17-18,22-25,27-28,30-34,48H,10-12,16,19-21H2,1-9H3,(H,41,50)(H,42,47)(H,43,49)(H,44,51)
• InChIKey: JLWPBVUSOOSSGD-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 203.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	770.97
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-benzyl-2,15-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]butanamide?

The IUPAC name of N-[5-benzyl-2,15-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]butanamide (CID 163104579) is N-[5-benzyl-2,15-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]butanamide.

What is the SMILES notation for N-[5-benzyl-2,15-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]butanamide?

The canonical SMILES for N-[5-benzyl-2,15-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]butanamide is CCCC(=O)NC1C(=O)NC(C(C)CC)C(=O)NC2CCC(O)N(C2=O)C(C(C)CC)C(=O)N(C)C(Cc2ccccc2)C(=O)NC(C(C)C)C(=O)OC1C.

What is the InChIKey of N-[5-benzyl-2,15-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]butanamide?

The InChIKey is JLWPBVUSOOSSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62N6O9/c1-10-16-29(47)42-33-25(8)55-40(54)31(22(4)5)43-35(49)28(21-26-17-14-13-15-18-26)45(9)39(53)34(24(7)12-3)46-30(48)20-19-27(38(46)52)41-36(50)32(23(6)11-2)44-37(33)51/h13-15,17-18,22-25,27-28,30-34,48H,10-12,16,19-21H2,1-9H3,(H,41,50)(H,42,47)(H,43,49)(H,44,51).

What are the key properties of N-[5-benzyl-2,15-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]butanamide?

N-[5-benzyl-2,15-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]butanamide has a molecular weight of 770.97 g/mol, XLogP of 1.80, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-benzyl-2,15-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]butanamide is sourced from PubChem (CID 163104579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).