methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H58N8O6 — CID 70649243

About methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70649243) has the molecular formula C44H58N8O6 and a molecular weight of 795.00 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70649243
• Molecular Formula: C44H58N8O6
• Molecular Weight: 795.00 g/mol
• Exact Mass: 794.45
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)NCCCCC1=NCC(c2cccc(-c3cccc4cc(C5CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)N5)ccc34)c2)N1)C(C)C
• InChI: InChI=1S/C44H58N8O6/c1-26(2)38(50-43(55)57-5)41(53)45-20-8-7-17-37-46-24-34(48-37)30-14-9-12-28(22-30)32-15-10-13-29-23-31(18-19-33(29)32)35-25-47-40(49-35)36-16-11-21-52(36)42(54)39(27(3)4)51-44(56)58-6/h9-10,12-15,18-19,22-23,26-27,34-36,38-39H,7-8,11,16-17,20-21,24-25H2,1-6H3,(H,45,53)(H,46,48)(H,47,49)(H,50,55)(H,51,56)/t34?,35?,36-,38-,39-/m0/s1
• InChIKey: ALBNIMCIIPDYNU-UOEKKNGDSA-N
• XLogP: 5.63
• TPSA: 174.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.00
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70649243) is methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NCCCCC1=NCC(c2cccc(-c3cccc4cc(C5CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)N5)ccc34)c2)N1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ALBNIMCIIPDYNU-UOEKKNGDSA-N. The full InChI is InChI=1S/C44H58N8O6/c1-26(2)38(50-43(55)57-5)41(53)45-20-8-7-17-37-46-24-34(48-37)30-14-9-12-28(22-30)32-15-10-13-29-23-31(18-19-33(29)32)35-25-47-40(49-35)36-16-11-21-52(36)42(54)39(27(3)4)51-44(56)58-6/h9-10,12-15,18-19,22-23,26-27,34-36,38-39H,7-8,11,16-17,20-21,24-25H2,1-6H3,(H,45,53)(H,46,48)(H,47,49)(H,50,55)(H,51,56)/t34?,35?,36-,38-,39-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 795.00 g/mol, XLogP of 5.63, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[5-[3-[2-[4-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70649243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).