methyl (3S)-3-[[(1S)-1-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]ethyl]carbamoyl]-4-methylpentanoate

C42H53N7O6 — CID 158049854

About methyl (3S)-3-[[(1S)-1-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]ethyl]carbamoyl]-4-methylpentanoate

methyl (3S)-3-[[(1S)-1-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]ethyl]carbamoyl]-4-methylpentanoate (PubChem CID 158049854) has the molecular formula C42H53N7O6 and a molecular weight of 751.93 g/mol. Its IUPAC name is methyl (3S)-3-[[(1S)-1-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]ethyl]carbamoyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[[(1S)-1-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]ethyl]carbamoyl]-4-methylpentanoate
• PubChem CID: 158049854
• Molecular Formula: C42H53N7O6
• Molecular Weight: 751.93 g/mol
• Exact Mass: 751.41
• IUPAC Name: methyl (3S)-3-[[(1S)-1-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]ethyl]carbamoyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N[C@@H](C)c1nc2c([nH]1)CCCc1cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)ccc1-2)C(C)C
• InChI: InChI=1S/C42H53N7O6/c1-23(2)31(21-35(50)54-6)40(51)44-25(5)38-45-32-11-8-10-29-20-28(17-18-30(29)37(32)47-38)26-13-15-27(16-14-26)33-22-43-39(46-33)34-12-9-19-49(34)41(52)36(24(3)4)48-42(53)55-7/h13-18,20,22-25,31,34,36H,8-12,19,21H2,1-7H3,(H,43,46)(H,44,51)(H,45,47)(H,48,53)/t25-,31-,34-,36-/m0/s1
• InChIKey: LGZQUCCNXDOQOY-XPPYZTQYSA-N
• XLogP: 6.68
• TPSA: 171.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.93
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(1S)-1-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]ethyl]carbamoyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[[(1S)-1-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]ethyl]carbamoyl]-4-methylpentanoate (CID 158049854) is methyl (3S)-3-[[(1S)-1-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]ethyl]carbamoyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[[(1S)-1-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]ethyl]carbamoyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[[(1S)-1-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]ethyl]carbamoyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N[C@@H](C)c1nc2c([nH]1)CCCc1cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)ccc1-2)C(C)C.

What is the InChIKey of methyl (3S)-3-[[(1S)-1-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]ethyl]carbamoyl]-4-methylpentanoate?

The InChIKey is LGZQUCCNXDOQOY-XPPYZTQYSA-N. The full InChI is InChI=1S/C42H53N7O6/c1-23(2)31(21-35(50)54-6)40(51)44-25(5)38-45-32-11-8-10-29-20-28(17-18-30(29)37(32)47-38)26-13-15-27(16-14-26)33-22-43-39(46-33)34-12-9-19-49(34)41(52)36(24(3)4)48-42(53)55-7/h13-18,20,22-25,31,34,36H,8-12,19,21H2,1-7H3,(H,43,46)(H,44,51)(H,45,47)(H,48,53)/t25-,31-,34-,36-/m0/s1.

What are the key properties of methyl (3S)-3-[[(1S)-1-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]ethyl]carbamoyl]-4-methylpentanoate?

methyl (3S)-3-[[(1S)-1-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]ethyl]carbamoyl]-4-methylpentanoate has a molecular weight of 751.93 g/mol, XLogP of 6.68, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[[(1S)-1-[12-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]ethyl]carbamoyl]-4-methylpentanoate is sourced from PubChem (CID 158049854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).