methyl N-[(2S,8S)-7-oxo-16-[4-[4-[2-[(2S)-1-[2-[2-(pyrrolidin-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

C48H56N8O5 — CID 53344925

About methyl N-[(2S,8S)-7-oxo-16-[4-[4-[2-[(2S)-1-[2-[2-(pyrrolidin-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-(pyrrolidin-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 53344925) has the molecular formula C48H56N8O5 and a molecular weight of 825.03 g/mol. Its IUPAC name is methyl N-[(2S,8S)-7-oxo-16-[4-[4-[2-[(2S)-1-[2-[2-(pyrrolidin-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-(pyrrolidin-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: 53344925
• Molecular Formula: C48H56N8O5
• Molecular Weight: 825.03 g/mol
• Exact Mass: 824.44
• IUPAC Name: methyl N-[(2S,8S)-7-oxo-16-[4-[4-[2-[(2S)-1-[2-[2-(pyrrolidin-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)Cc5ccccc5CN5CCCC5)[nH]4)cc3)cc2)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C48H56N8O5/c1-60-48(59)52-38-12-4-7-27-61-31-40-44(53-46(51-40)42-14-9-26-56(42)47(38)58)35-21-17-33(18-22-35)32-15-19-34(20-16-32)39-29-49-45(50-39)41-13-8-25-55(41)43(57)28-36-10-2-3-11-37(36)30-54-23-5-6-24-54/h2-3,10-11,15-22,29,38,41-42H,4-9,12-14,23-28,30-31H2,1H3,(H,49,50)(H,51,53)(H,52,59)/t38-,41-,42-/m0/s1
• InChIKey: WMYRWAXWZXKACR-WRKMSPPGSA-N
• XLogP: 7.72
• TPSA: 148.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.03
LogP ≤ 5	7.72
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-(pyrrolidin-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-(pyrrolidin-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 53344925) is methyl N-[(2S,8S)-7-oxo-16-[4-[4-[2-[(2S)-1-[2-[2-(pyrrolidin-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-(pyrrolidin-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-(pyrrolidin-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)Cc5ccccc5CN5CCCC5)[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-(pyrrolidin-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 WMYRWAXWZXKACR-WRKMSPPGSA-N. The full InChI is InChI=1S/C48H56N8O5/c1-60-48(59)52-38-12-4-7-27-61-31-40-44(53-46(51-40)42-14-9-26-56(42)47(38)58)35-21-17-33(18-22-35)32-15-19-34(20-16-32)39-29-49-45(50-39)41-13-8-25-55(41)43(57)28-36-10-2-3-11-37(36)30-54-23-5-6-24-54/h2-3,10-11,15-22,29,38,41-42H,4-9,12-14,23-28,30-31H2,1H3,(H,49,50)(H,51,53)(H,52,59)/t38-,41-,42-/m0/s1.

What are the key properties of methyl N-[(2S,8S)-7-oxo-16-[4-[4-[2-[(2S)-1-[2-[2-(pyrrolidin-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-(pyrrolidin-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 825.03 g/mol, XLogP of 7.72, 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-(pyrrolidin-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 53344925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).