methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-3-fluorophenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H55FN8O4 — CID 143849097

About methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-3-fluorophenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-3-fluorophenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 143849097) has the molecular formula C42H55FN8O4 and a molecular weight of 754.95 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-3-fluorophenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-3-fluorophenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 143849097
• Molecular Formula: C42H55FN8O4
• Molecular Weight: 754.95 g/mol
• Exact Mass: 754.43
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-3-fluorophenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCN(C(=O)[C@@H](N)C(C)C)[C@@H](C)c1ncc(-c2ccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc3-4)cc2F)[nH]1
• InChI: InChI=1S/C42H55FN8O4/c1-8-18-50(40(52)35(44)23(2)3)25(6)38-45-22-33(47-38)30-17-15-27(21-31(30)43)26-14-16-29-28(20-26)11-9-12-32-37(29)48-39(46-32)34-13-10-19-51(34)41(53)36(24(4)5)49-42(54)55-7/h14-17,20-25,34-36H,8-13,18-19,44H2,1-7H3,(H,45,47)(H,46,48)(H,49,54)/t25-,34-,35-,36-/m0/s1
• InChIKey: PXSLAAISKQFAOS-FAJPYDRTSA-N
• XLogP: 7.09
• TPSA: 162.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.95
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-3-fluorophenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-3-fluorophenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 143849097) is methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-3-fluorophenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-3-fluorophenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-3-fluorophenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCCN(C(=O)[C@@H](N)C(C)C)[C@@H](C)c1ncc(-c2ccc(-c3ccc4c(c3)CCCc3[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc3-4)cc2F)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-3-fluorophenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PXSLAAISKQFAOS-FAJPYDRTSA-N. The full InChI is InChI=1S/C42H55FN8O4/c1-8-18-50(40(52)35(44)23(2)3)25(6)38-45-22-33(47-38)30-17-15-27(21-31(30)43)26-14-16-29-28(20-26)11-9-12-32-37(29)48-39(46-32)34-13-10-19-51(34)41(53)36(24(4)5)49-42(54)55-7/h14-17,20-25,34-36H,8-13,18-19,44H2,1-7H3,(H,45,47)(H,46,48)(H,49,54)/t25-,34-,35-,36-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-3-fluorophenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-3-fluorophenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 754.95 g/mol, XLogP of 7.09, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-3-fluorophenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143849097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).