methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-pyridin-4-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C42H47N9O7 — CID 68604661

About methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-pyridin-4-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-pyridin-4-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 68604661) has the molecular formula C42H47N9O7 and a molecular weight of 789.89 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-pyridin-4-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-pyridin-4-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 68604661
• Molecular Formula: C42H47N9O7
• Molecular Weight: 789.89 g/mol
• Exact Mass: 789.36
• IUPAC Name: methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-pyridin-4-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](Cc5ccncc5)OC(N)=O)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C42H47N9O7/c1-25(56-2)36(49-42(55)57-3)40(53)51-21-5-7-34(51)38-46-24-32(48-38)30-14-10-28(11-15-30)27-8-12-29(13-9-27)31-23-45-37(47-31)33-6-4-20-50(33)39(52)35(58-41(43)54)22-26-16-18-44-19-17-26/h8-19,23-25,33-36H,4-7,20-22H2,1-3H3,(H2,43,54)(H,45,47)(H,46,48)(H,49,55)/t25-,33+,34?,35+,36+/m1/s1
• InChIKey: QFHOSAPRAFAQCP-UKXLSURISA-N
• XLogP: 5.32
• TPSA: 210.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.89
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-pyridin-4-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-pyridin-4-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 68604661) is methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-pyridin-4-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-pyridin-4-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-pyridin-4-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](Cc5ccncc5)OC(N)=O)[nH]4)cc3)cc2)[nH]1)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-pyridin-4-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is QFHOSAPRAFAQCP-UKXLSURISA-N. The full InChI is InChI=1S/C42H47N9O7/c1-25(56-2)36(49-42(55)57-3)40(53)51-21-5-7-34(51)38-46-24-32(48-38)30-14-10-28(11-15-30)27-8-12-29(13-9-27)31-23-45-37(47-31)33-6-4-20-50(33)39(52)35(58-41(43)54)22-26-16-18-44-19-17-26/h8-19,23-25,33-36H,4-7,20-22H2,1-3H3,(H2,43,54)(H,45,47)(H,46,48)(H,49,55)/t25-,33+,34?,35+,36+/m1/s1.

What are the key properties of methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-pyridin-4-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-pyridin-4-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 789.89 g/mol, XLogP of 5.32, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-pyridin-4-ylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 68604661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).