methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxyethyl]carbamate

C45H55N9O6 — CID 70650141

About methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxyethyl]carbamate

methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxyethyl]carbamate (PubChem CID 70650141) has the molecular formula C45H55N9O6 and a molecular weight of 817.99 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]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxyethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxyethyl]carbamate
• PubChem CID: 70650141
• Molecular Formula: C45H55N9O6
• Molecular Weight: 817.99 g/mol
• Exact Mass: 817.43
• IUPAC Name: methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxyethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2nc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6OC[C@@H](NC(=O)OC)C6CCCC6)[nH]5)ccc4c3)ccc2[nH]1)C1CCCC1
• InChI: InChI=1S/C45H55N9O6/c1-58-44(56)50-36(27-9-3-4-10-27)26-60-54-22-8-14-38(54)41-46-25-35(49-41)32-18-16-29-23-31(17-15-30(29)24-32)33-19-20-34-40(47-33)52-42(48-34)37-13-7-21-53(37)43(55)39(51-45(57)59-2)28-11-5-6-12-28/h15-20,23-25,27-28,36-39H,3-14,21-22,26H2,1-2H3,(H,46,49)(H,50,56)(H,51,57)(H,47,48,52)/t36-,37+,38+,39+/m1/s1
• InChIKey: MXKMIGIBVBWGIV-QRIZJJBVSA-N
• XLogP: 7.73
• TPSA: 179.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.99
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxyethyl]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]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxyethyl]carbamate (CID 70650141) is methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxyethyl]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]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxyethyl]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]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxyethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2nc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6OC[C@@H](NC(=O)OC)C6CCCC6)[nH]5)ccc4c3)ccc2[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]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxyethyl]carbamate?

The InChIKey is MXKMIGIBVBWGIV-QRIZJJBVSA-N. The full InChI is InChI=1S/C45H55N9O6/c1-58-44(56)50-36(27-9-3-4-10-27)26-60-54-22-8-14-38(54)41-46-25-35(49-41)32-18-16-29-23-31(17-15-30(29)24-32)33-19-20-34-40(47-33)52-42(48-34)37-13-7-21-53(37)43(55)39(51-45(57)59-2)28-11-5-6-12-28/h15-20,23-25,27-28,36-39H,3-14,21-22,26H2,1-2H3,(H,46,49)(H,50,56)(H,51,57)(H,47,48,52)/t36-,37+,38+,39+/m1/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]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxyethyl]carbamate?

methyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxyethyl]carbamate has a molecular weight of 817.99 g/mol, XLogP of 7.73, 12 rotatable bonds, 4 hydrogen bond donors, and 10 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]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]oxyethyl]carbamate is sourced from PubChem (CID 70650141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).