methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-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

C45H53N9O6 — CID 54760711

IUPACmethyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-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)C6CCCC6)[nH]c5cn4)ccc3c2)[nH]1)C1CCCC1
InChIInChI=1S/C45H53N9O6/c1-59-44(57)51-38(26-9-3-4-10-26)42(55)53-19-7-13-36(53)40-47-24-34(49-40)31-18-16-28-21-30(17-15-29(28)22-31)32-23-33-35(25-46-32)50-41(48-33)37-14-8-20-54(37)43(56)39(52-45(58)60-2)27-11-5-6-12-27/h15-18,21-27,36-39H,3-14,19-20H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t36-,37-,38-,39-/m0/s1
InChIKeyOQRFWSCRNGQQHH-GTKRZRNESA-N
MW815.98 g/mol
LogP7.32
Rot. Bonds10

About methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-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-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-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 54760711) has the molecular formula C45H53N9O6 and a molecular weight of 815.98 g/mol. Its IUPAC name is methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-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-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-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 CID54760711
Molecular FormulaC45H53N9O6
Molecular Weight815.98 g/mol
Exact Mass815.41
IUPAC Namemethyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-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)C6CCCC6)[nH]c5cn4)ccc3c2)[nH]1)C1CCCC1
InChIInChI=1S/C45H53N9O6/c1-59-44(57)51-38(26-9-3-4-10-26)42(55)53-19-7-13-36(53)40-47-24-34(49-40)31-18-16-28-21-30(17-15-29(28)22-31)32-23-33-35(25-46-32)50-41(48-33)37-14-8-20-54(37)43(56)39(52-45(58)60-2)27-11-5-6-12-27/h15-18,21-27,36-39H,3-14,19-20H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t36-,37-,38-,39-/m0/s1
InChIKeyOQRFWSCRNGQQHH-GTKRZRNESA-N
XLogP7.32
TPSA187.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.98
LogP ≤ 57.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-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-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-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-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-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 54760711) is methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-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-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-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-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-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)C6CCCC6)[nH]c5cn4)ccc3c2)[nH]1)C1CCCC1.
What is the InChIKey of methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-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 OQRFWSCRNGQQHH-GTKRZRNESA-N. The full InChI is InChI=1S/C45H53N9O6/c1-59-44(57)51-38(26-9-3-4-10-26)42(55)53-19-7-13-36(53)40-47-24-34(49-40)31-18-16-28-21-30(17-15-29(28)22-31)32-23-33-35(25-46-32)50-41(48-33)37-14-8-20-54(37)43(56)39(52-45(58)60-2)27-11-5-6-12-27/h15-18,21-27,36-39H,3-14,19-20H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t36-,37-,38-,39-/m0/s1.
What are the key properties of methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-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-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-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 815.98 g/mol, XLogP of 7.32, 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-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-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 54760711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).