methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(1S)-1-[[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H50N8O7 — CID 89467251

About methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(1S)-1-[[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(1S)-1-[[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 89467251) has the molecular formula C42H50N8O7 and a molecular weight of 778.91 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(1S)-1-[[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-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-[6-[4-[2-[(1S)-1-[[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 89467251
• Molecular Formula: C42H50N8O7
• Molecular Weight: 778.91 g/mol
• Exact Mass: 778.38
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(1S)-1-[[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@H](C)NC(=O)[C@@H](NC(=O)OC)C(C)OC)[nH]5)cc4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C42H50N8O7/c1-23(2)35(48-41(53)56-6)40(52)50-18-8-9-34(50)38-44-22-33(47-38)31-17-16-29-19-28(14-15-30(29)20-31)26-10-12-27(13-11-26)32-21-43-37(46-32)24(3)45-39(51)36(25(4)55-5)49-42(54)57-7/h10-17,19-25,34-36H,8-9,18H2,1-7H3,(H,43,46)(H,44,47)(H,45,51)(H,48,53)(H,49,54)/t24-,25?,34-,35-,36-/m0/s1
• InChIKey: VZWQLHKYUPRDBR-BKNOZKJBSA-N
• XLogP: 6.27
• TPSA: 192.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.91
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(1S)-1-[[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-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-[6-[4-[2-[(1S)-1-[[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 89467251) is methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(1S)-1-[[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-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-[6-[4-[2-[(1S)-1-[[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-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-[6-[4-[2-[(1S)-1-[[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@H](C)NC(=O)[C@@H](NC(=O)OC)C(C)OC)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(1S)-1-[[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VZWQLHKYUPRDBR-BKNOZKJBSA-N. The full InChI is InChI=1S/C42H50N8O7/c1-23(2)35(48-41(53)56-6)40(52)50-18-8-9-34(50)38-44-22-33(47-38)31-17-16-29-19-28(14-15-30(29)20-31)26-10-12-27(13-11-26)32-21-43-37(46-32)24(3)45-39(51)36(25(4)55-5)49-42(54)57-7/h10-17,19-25,34-36H,8-9,18H2,1-7H3,(H,43,46)(H,44,47)(H,45,51)(H,48,53)(H,49,54)/t24-,25?,34-,35-,36-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(1S)-1-[[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(1S)-1-[[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 778.91 g/mol, XLogP of 6.27, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(1S)-1-[[(2S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89467251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).