tert-butyl N-[(5R)-5-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate

C45H63N7O6 — CID 59860655

About tert-butyl N-[(5R)-5-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate

tert-butyl N-[(5R)-5-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate (PubChem CID 59860655) has the molecular formula C45H63N7O6 and a molecular weight of 798.04 g/mol. Its IUPAC name is tert-butyl N-[(5R)-5-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5R)-5-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate
• PubChem CID: 59860655
• Molecular Formula: C45H63N7O6
• Molecular Weight: 798.04 g/mol
• Exact Mass: 797.48
• IUPAC Name: tert-butyl N-[(5R)-5-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate
• SMILES: C/N=C(\N)NCCC[C@@H](N)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCCOc1ccc2ccccc2c1-c1c(OCCC(C)C)ccc2ccccc12
• InChI: InChI=1S/C45H63N7O6/c1-30(2)24-28-56-37-22-20-31-14-7-9-16-33(31)39(37)40-34-17-10-8-15-32(34)21-23-38(40)57-29-27-49-42(54)36(19-11-12-25-51-44(55)58-45(3,4)5)52-41(53)35(46)18-13-26-50-43(47)48-6/h7-10,14-17,20-23,30,35-36H,11-13,18-19,24-29,46H2,1-6H3,(H,49,54)(H,51,55)(H,52,53)(H3,47,48,50)/t35-,36-/m1/s1
• InChIKey: GRQAHNHCNWDNAW-LQFQNGICSA-N
• XLogP: 6.40
• TPSA: 191.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.04
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[(5R)-5-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate (CID 59860655) is tert-butyl N-[(5R)-5-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5R)-5-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5R)-5-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate is C/N=C(\N)NCCC[C@@H](N)C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCCOc1ccc2ccccc2c1-c1c(OCCC(C)C)ccc2ccccc12.

What is the InChIKey of tert-butyl N-[(5R)-5-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate?

The InChIKey is GRQAHNHCNWDNAW-LQFQNGICSA-N. The full InChI is InChI=1S/C45H63N7O6/c1-30(2)24-28-56-37-22-20-31-14-7-9-16-33(31)39(37)40-34-17-10-8-15-32(34)21-23-38(40)57-29-27-49-42(54)36(19-11-12-25-51-44(55)58-45(3,4)5)52-41(53)35(46)18-13-26-50-43(47)48-6/h7-10,14-17,20-23,30,35-36H,11-13,18-19,24-29,46H2,1-6H3,(H,49,54)(H,51,55)(H,52,53)(H3,47,48,50)/t35-,36-/m1/s1.

What are the key properties of tert-butyl N-[(5R)-5-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate?

tert-butyl N-[(5R)-5-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate has a molecular weight of 798.04 g/mol, XLogP of 6.40, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5R)-5-[[(2R)-2-amino-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]-6-[2-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 59860655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).