tert-butyl N-[(5R)-5-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[[(2R)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate

C59H76N8O8 — CID 59860724

About tert-butyl N-[(5R)-5-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[[(2R)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate

tert-butyl N-[(5R)-5-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[[(2R)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate (PubChem CID 59860724) has the molecular formula C59H76N8O8 and a molecular weight of 1025.30 g/mol. Its IUPAC name is tert-butyl N-[(5R)-5-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[[(2R)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5R)-5-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[[(2R)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate
• PubChem CID: 59860724
• Molecular Formula: C59H76N8O8
• Molecular Weight: 1025.30 g/mol
• Exact Mass: 1024.58
• IUPAC Name: tert-butyl N-[(5R)-5-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[[(2R)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate
• SMILES: C/N=C(\N)NCCC[C@@H](NC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)COc1ccc2ccccc2c1-c1c(OCCC(C)C)ccc2ccccc12)C(=O)N[C@@H](CC(C)C)c1ncc(-c2ccccc2)o1
• InChI: InChI=1S/C59H76N8O8/c1-38(2)31-34-72-48-29-27-40-19-12-14-23-43(40)52(48)53-44-24-15-13-20-41(44)28-30-49(53)73-37-51(68)65-45(25-16-17-32-63-58(71)75-59(5,6)7)54(69)66-46(26-18-33-62-57(60)61-8)55(70)67-47(35-39(3)4)56-64-36-50(74-56)42-21-10-9-11-22-42/h9-15,19-24,27-30,36,38-39,45-47H,16-18,25-26,31-35,37H2,1-8H3,(H,63,71)(H,65,68)(H,66,69)(H,67,70)(H3,60,61,62)/t45-,46-,47+/m1/s1
• InChIKey: OHMZTSXAHYWNQZ-QZRBIWKHSA-N
• XLogP: 10.00
• TPSA: 220.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.30
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-5-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[[(2R)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[(5R)-5-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[[(2R)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate (CID 59860724) is tert-butyl N-[(5R)-5-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[[(2R)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5R)-5-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[[(2R)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5R)-5-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[[(2R)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate is C/N=C(\N)NCCC[C@@H](NC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)COc1ccc2ccccc2c1-c1c(OCCC(C)C)ccc2ccccc12)C(=O)N[C@@H](CC(C)C)c1ncc(-c2ccccc2)o1.

What is the InChIKey of tert-butyl N-[(5R)-5-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[[(2R)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate?

The InChIKey is OHMZTSXAHYWNQZ-QZRBIWKHSA-N. The full InChI is InChI=1S/C59H76N8O8/c1-38(2)31-34-72-48-29-27-40-19-12-14-23-43(40)52(48)53-44-24-15-13-20-41(44)28-30-49(53)73-37-51(68)65-45(25-16-17-32-63-58(71)75-59(5,6)7)54(69)66-46(26-18-33-62-57(60)61-8)55(70)67-47(35-39(3)4)56-64-36-50(74-56)42-21-10-9-11-22-42/h9-15,19-24,27-30,36,38-39,45-47H,16-18,25-26,31-35,37H2,1-8H3,(H,63,71)(H,65,68)(H,66,69)(H,67,70)(H3,60,61,62)/t45-,46-,47+/m1/s1.

What are the key properties of tert-butyl N-[(5R)-5-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[[(2R)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate?

tert-butyl N-[(5R)-5-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[[(2R)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate has a molecular weight of 1025.30 g/mol, XLogP of 10.00, 26 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5R)-5-[[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[[(2R)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(1S)-3-methyl-1-(5-phenyl-1,3-oxazol-2-yl)butyl]amino]-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 59860724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).