methyl N-[(2S)-3-ethyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate

C45H57N9O6 — CID 70649730

About methyl N-[(2S)-3-ethyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate

methyl N-[(2S)-3-ethyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate (PubChem CID 70649730) has the molecular formula C45H57N9O6 and a molecular weight of 820.01 g/mol. Its IUPAC name is methyl N-[(2S)-3-ethyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-ethyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
• PubChem CID: 70649730
• Molecular Formula: C45H57N9O6
• Molecular Weight: 820.01 g/mol
• Exact Mass: 819.44
• IUPAC Name: methyl N-[(2S)-3-ethyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
• SMILES: CCC(CC)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(CC)CC)nc5n4)ccc3c2)[nH]1
• InChI: InChI=1S/C45H57N9O6/c1-7-26(8-2)37(50-44(57)59-5)42(55)53-21-11-13-35(53)40-46-25-34(49-40)31-18-16-28-23-30(17-15-29(28)24-31)32-19-20-33-39(47-32)52-41(48-33)36-14-12-22-54(36)43(56)38(27(9-3)10-4)51-45(58)60-6/h15-20,23-27,35-38H,7-14,21-22H2,1-6H3,(H,46,49)(H,50,57)(H,51,58)(H,47,48,52)/t35-,36-,37-,38-/m0/s1
• InChIKey: GXOSDBRMIYZGRX-ZQWQDMLBSA-N
• XLogP: 7.82
• TPSA: 187.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.01
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-ethyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-ethyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate (CID 70649730) is methyl N-[(2S)-3-ethyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-ethyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-ethyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate is CCC(CC)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(CC)CC)nc5n4)ccc3c2)[nH]1.

What is the InChIKey of methyl N-[(2S)-3-ethyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?

The InChIKey is GXOSDBRMIYZGRX-ZQWQDMLBSA-N. The full InChI is InChI=1S/C45H57N9O6/c1-7-26(8-2)37(50-44(57)59-5)42(55)53-21-11-13-35(53)40-46-25-34(49-40)31-18-16-28-23-30(17-15-29(28)24-31)32-19-20-33-39(47-32)52-41(48-33)36-14-12-22-54(36)43(56)38(27(9-3)10-4)51-45(58)60-6/h15-20,23-27,35-38H,7-14,21-22H2,1-6H3,(H,46,49)(H,50,57)(H,51,58)(H,47,48,52)/t35-,36-,37-,38-/m0/s1.

What are the key properties of methyl N-[(2S)-3-ethyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?

methyl N-[(2S)-3-ethyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate has a molecular weight of 820.01 g/mol, XLogP of 7.82, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-ethyl-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 70649730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).