methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C47H57N9O6 — CID 54760520

IUPACmethyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4cc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCCCC6)[nH]c5cn4)ccc3c2)[nH]1)C1CCCCC1
InChIInChI=1S/C47H57N9O6/c1-61-46(59)53-40(28-11-5-3-6-12-28)44(57)55-21-9-15-38(55)42-49-26-36(51-42)33-20-18-30-23-32(19-17-31(30)24-33)34-25-35-37(27-48-34)52-43(50-35)39-16-10-22-56(39)45(58)41(54-47(60)62-2)29-13-7-4-8-14-29/h17-20,23-29,38-41H,3-16,21-22H2,1-2H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t38-,39-,40-,41-/m0/s1
InChIKeyZLJWBEJYTMAERK-MFDNGWNGSA-N
MW844.03 g/mol
LogP8.10
Rot. Bonds10

About methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 54760520) has the molecular formula C47H57N9O6 and a molecular weight of 844.03 g/mol. Its IUPAC name is methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID54760520
Molecular FormulaC47H57N9O6
Molecular Weight844.03 g/mol
Exact Mass843.44
IUPAC Namemethyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4cc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCCCC6)[nH]c5cn4)ccc3c2)[nH]1)C1CCCCC1
InChIInChI=1S/C47H57N9O6/c1-61-46(59)53-40(28-11-5-3-6-12-28)44(57)55-21-9-15-38(55)42-49-26-36(51-42)33-20-18-30-23-32(19-17-31(30)24-33)34-25-35-37(27-48-34)52-43(50-35)39-16-10-22-56(39)45(58)41(54-47(60)62-2)29-13-7-4-8-14-29/h17-20,23-29,38-41H,3-16,21-22H2,1-2H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t38-,39-,40-,41-/m0/s1
InChIKeyZLJWBEJYTMAERK-MFDNGWNGSA-N
XLogP8.10
TPSA187.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.03
LogP ≤ 58.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 54760520) is methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4cc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCCCC6)[nH]c5cn4)ccc3c2)[nH]1)C1CCCCC1.
What is the InChIKey of methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is ZLJWBEJYTMAERK-MFDNGWNGSA-N. The full InChI is InChI=1S/C47H57N9O6/c1-61-46(59)53-40(28-11-5-3-6-12-28)44(57)55-21-9-15-38(55)42-49-26-36(51-42)33-20-18-30-23-32(19-17-31(30)24-33)34-25-35-37(27-48-34)52-43(50-35)39-16-10-22-56(39)45(58)41(54-47(60)62-2)29-13-7-4-8-14-29/h17-20,23-29,38-41H,3-16,21-22H2,1-2H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t38-,39-,40-,41-/m0/s1.
What are the key properties of methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 844.03 g/mol, XLogP of 8.10, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-imidazo[4,5-c]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 54760520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).