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

C41H51N9O4 — CID 70648946

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

methyl N-[(2S,3R)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 70648946) has the molecular formula C41H51N9O4 and a molecular weight of 733.92 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 70648946
• Molecular Formula: C41H51N9O4
• Molecular Weight: 733.92 g/mol
• Exact Mass: 733.41
• IUPAC Name: methyl N-[(2S,3R)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@@H](C)[C@H](N)C(=O)N1CCC[C@H]1c1nc2ncc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@H](C)CC)[nH]5)ccc4c3)cc2[nH]1
• InChI: InChI=1S/C41H51N9O4/c1-6-23(3)34(42)39(51)49-16-9-11-33(49)38-45-30-20-29(21-43-36(30)48-38)27-13-12-26-19-28(15-14-25(26)18-27)31-22-44-37(46-31)32-10-8-17-50(32)40(52)35(24(4)7-2)47-41(53)54-5/h12-15,18-24,32-35H,6-11,16-17,42H2,1-5H3,(H,44,46)(H,47,53)(H,43,45,48)/t23-,24-,32+,33+,34+,35+/m1/s1
• InChIKey: AQEDQFKROPZYRW-XPOGSUNCSA-N
• XLogP: 6.64
• TPSA: 175.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.92
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S,3R)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 70648946) is methyl N-[(2S,3R)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S,3R)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@@H](C)[C@H](N)C(=O)N1CCC[C@H]1c1nc2ncc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@H](C)CC)[nH]5)ccc4c3)cc2[nH]1.

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

The InChIKey is AQEDQFKROPZYRW-XPOGSUNCSA-N. The full InChI is InChI=1S/C41H51N9O4/c1-6-23(3)34(42)39(51)49-16-9-11-33(49)38-45-30-20-29(21-43-36(30)48-38)27-13-12-26-19-28(15-14-25(26)18-27)31-22-44-37(46-31)32-10-8-17-50(32)40(52)35(24(4)7-2)47-41(53)54-5/h12-15,18-24,32-35H,6-11,16-17,42H2,1-5H3,(H,44,46)(H,47,53)(H,43,45,48)/t23-,24-,32+,33+,34+,35+/m1/s1.

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

methyl N-[(2S,3R)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 733.92 g/mol, XLogP of 6.64, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazo[4,5-b]pyridin-6-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 70648946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).