methyl N-[(2S,8S)-7-oxo-16-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate

C49H58N8O5 — CID 53344924

About methyl N-[(2S,8S)-7-oxo-16-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate

methyl N-[(2S,8S)-7-oxo-16-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate (PubChem CID 53344924) has the molecular formula C49H58N8O5 and a molecular weight of 839.05 g/mol. Its IUPAC name is methyl N-[(2S,8S)-7-oxo-16-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,8S)-7-oxo-16-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate
• PubChem CID: 53344924
• Molecular Formula: C49H58N8O5
• Molecular Weight: 839.05 g/mol
• Exact Mass: 838.45
• IUPAC Name: methyl N-[(2S,8S)-7-oxo-16-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate
• SMILES: COC(=O)N[C@H]1CCCCOCc2[nH]c(nc2-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)Cc5ccccc5CN5CCCCC5)[nH]4)cc3)cc2)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C49H58N8O5/c1-61-49(60)53-39-13-5-8-28-62-32-41-45(54-47(52-41)43-15-10-27-57(43)48(39)59)36-22-18-34(19-23-36)33-16-20-35(21-17-33)40-30-50-46(51-40)42-14-9-26-56(42)44(58)29-37-11-3-4-12-38(37)31-55-24-6-2-7-25-55/h3-4,11-12,16-23,30,39,42-43H,2,5-10,13-15,24-29,31-32H2,1H3,(H,50,51)(H,52,54)(H,53,60)/t39-,42-,43-/m0/s1
• InChIKey: FMJXRBXFJHHEOZ-GWSVQTBVSA-N
• XLogP: 8.11
• TPSA: 148.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.05
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,8S)-7-oxo-16-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate?

The IUPAC name of methyl N-[(2S,8S)-7-oxo-16-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate (CID 53344924) is methyl N-[(2S,8S)-7-oxo-16-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,8S)-7-oxo-16-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate?

The canonical SMILES for methyl N-[(2S,8S)-7-oxo-16-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate is COC(=O)N[C@H]1CCCCOCc2[nH]c(nc2-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)Cc5ccccc5CN5CCCCC5)[nH]4)cc3)cc2)[C@@H]2CCCN2C1=O.

What is the InChIKey of methyl N-[(2S,8S)-7-oxo-16-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate?

The InChIKey is FMJXRBXFJHHEOZ-GWSVQTBVSA-N. The full InChI is InChI=1S/C49H58N8O5/c1-61-49(60)53-39-13-5-8-28-62-32-41-45(54-47(52-41)43-15-10-27-57(43)48(39)59)36-22-18-34(19-23-36)33-16-20-35(21-17-33)40-30-50-46(51-40)42-14-9-26-56(42)44(58)29-37-11-3-4-12-38(37)31-55-24-6-2-7-25-55/h3-4,11-12,16-23,30,39,42-43H,2,5-10,13-15,24-29,31-32H2,1H3,(H,50,51)(H,52,54)(H,53,60)/t39-,42-,43-/m0/s1.

What are the key properties of methyl N-[(2S,8S)-7-oxo-16-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate?

methyl N-[(2S,8S)-7-oxo-16-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate has a molecular weight of 839.05 g/mol, XLogP of 8.11, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,8S)-7-oxo-16-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate is sourced from PubChem (CID 53344924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).