hexyl 1-[1-[(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-4-carboxylate

C43H58N6O8 — CID 16734594

About hexyl 1-[1-[(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-4-carboxylate

hexyl 1-[1-[(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-4-carboxylate (PubChem CID 16734594) has the molecular formula C43H58N6O8 and a molecular weight of 786.97 g/mol. Its IUPAC name is hexyl 1-[1-[(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: hexyl 1-[1-[(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-4-carboxylate
• PubChem CID: 16734594
• Molecular Formula: C43H58N6O8
• Molecular Weight: 786.97 g/mol
• Exact Mass: 786.43
• IUPAC Name: hexyl 1-[1-[(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-4-carboxylate
• SMILES: CCCCCCOC(=O)C1CCN(C2CCN(C(=O)[C@@H](Cc3cc(C)c4[nH]c(=O)oc4c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C43H58N6O8/c1-3-4-5-8-25-55-40(51)32-11-18-46(19-12-32)33-14-20-47(21-15-33)39(50)37(28-30-26-29(2)38-36(27-30)56-42(53)45-38)57-43(54)48-22-16-34(17-23-48)49-24-13-31-9-6-7-10-35(31)44-41(49)52/h6-7,9-10,26-27,32-34,37H,3-5,8,11-25,28H2,1-2H3,(H,44,52)(H,45,53)/t37-/m1/s1
• InChIKey: YBKACAAJUYLNMB-DIPNUNPCSA-N
• XLogP: 5.86
• TPSA: 157.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.97
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexyl 1-[1-[(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-4-carboxylate?

The IUPAC name of hexyl 1-[1-[(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-4-carboxylate (CID 16734594) is hexyl 1-[1-[(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-4-carboxylate.

What is the SMILES notation for hexyl 1-[1-[(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-4-carboxylate?

The canonical SMILES for hexyl 1-[1-[(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-4-carboxylate is CCCCCCOC(=O)C1CCN(C2CCN(C(=O)[C@@H](Cc3cc(C)c4[nH]c(=O)oc4c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of hexyl 1-[1-[(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-4-carboxylate?

The InChIKey is YBKACAAJUYLNMB-DIPNUNPCSA-N. The full InChI is InChI=1S/C43H58N6O8/c1-3-4-5-8-25-55-40(51)32-11-18-46(19-12-32)33-14-20-47(21-15-33)39(50)37(28-30-26-29(2)38-36(27-30)56-42(53)45-38)57-43(54)48-22-16-34(17-23-48)49-24-13-31-9-6-7-10-35(31)44-41(49)52/h6-7,9-10,26-27,32-34,37H,3-5,8,11-25,28H2,1-2H3,(H,44,52)(H,45,53)/t37-/m1/s1.

What are the key properties of hexyl 1-[1-[(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-4-carboxylate?

hexyl 1-[1-[(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-4-carboxylate has a molecular weight of 786.97 g/mol, XLogP of 5.86, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl 1-[1-[(2R)-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]oxypropanoyl]piperidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 16734594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).