methyl N-[(1R)-2-[[5-[6-[[[(2S)-3-(difluoromethoxy)-2-methylpropyl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate

C45H48F2N8O8 — CID 139299790

About methyl N-[(1R)-2-[[5-[6-[[[(2S)-3-(difluoromethoxy)-2-methylpropyl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[[5-[6-[[[(2S)-3-(difluoromethoxy)-2-methylpropyl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 139299790) has the molecular formula C45H48F2N8O8 and a molecular weight of 866.92 g/mol. Its IUPAC name is methyl N-[(1R)-2-[[5-[6-[[[(2S)-3-(difluoromethoxy)-2-methylpropyl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[[5-[6-[[[(2S)-3-(difluoromethoxy)-2-methylpropyl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 139299790
• Molecular Formula: C45H48F2N8O8
• Molecular Weight: 866.92 g/mol
• Exact Mass: 866.36
• IUPAC Name: methyl N-[(1R)-2-[[5-[6-[[[(2S)-3-(difluoromethoxy)-2-methylpropyl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate
• SMILES: CCCN(Cc1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(CN(C[C@H](C)COC(F)F)C(=O)CNC(=O)OC)nc54)cc2-3)[nH]1)C(=O)[C@H](NC(=O)OC)c1ccccc1
• InChI: InChI=1S/C45H48F2N8O8/c1-5-15-54(42(57)40(53-45(59)61-4)27-9-7-6-8-10-27)22-37-48-19-35(51-37)29-11-13-31-30(16-29)25-62-36-18-32-28(17-33(31)36)12-14-34-41(32)52-38(50-34)23-55(21-26(2)24-63-43(46)47)39(56)20-49-44(58)60-3/h6-14,16-19,26,40,43H,5,15,20-25H2,1-4H3,(H,48,51)(H,49,58)(H,50,52)(H,53,59)/t26-,40+/m0/s1
• InChIKey: MELFZBPBMDYVDW-HHUGKLBUSA-N
• XLogP: 7.06
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.92
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[[5-[6-[[[(2S)-3-(difluoromethoxy)-2-methylpropyl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[[5-[6-[[[(2S)-3-(difluoromethoxy)-2-methylpropyl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate (CID 139299790) is methyl N-[(1R)-2-[[5-[6-[[[(2S)-3-(difluoromethoxy)-2-methylpropyl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[[5-[6-[[[(2S)-3-(difluoromethoxy)-2-methylpropyl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[[5-[6-[[[(2S)-3-(difluoromethoxy)-2-methylpropyl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate is CCCN(Cc1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(CN(C[C@H](C)COC(F)F)C(=O)CNC(=O)OC)nc54)cc2-3)[nH]1)C(=O)[C@H](NC(=O)OC)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[[5-[6-[[[(2S)-3-(difluoromethoxy)-2-methylpropyl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is MELFZBPBMDYVDW-HHUGKLBUSA-N. The full InChI is InChI=1S/C45H48F2N8O8/c1-5-15-54(42(57)40(53-45(59)61-4)27-9-7-6-8-10-27)22-37-48-19-35(51-37)29-11-13-31-30(16-29)25-62-36-18-32-28(17-33(31)36)12-14-34-41(32)52-38(50-34)23-55(21-26(2)24-63-43(46)47)39(56)20-49-44(58)60-3/h6-14,16-19,26,40,43H,5,15,20-25H2,1-4H3,(H,48,51)(H,49,58)(H,50,52)(H,53,59)/t26-,40+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[[5-[6-[[[(2S)-3-(difluoromethoxy)-2-methylpropyl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[[5-[6-[[[(2S)-3-(difluoromethoxy)-2-methylpropyl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 866.92 g/mol, XLogP of 7.06, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[[5-[6-[[[(2S)-3-(difluoromethoxy)-2-methylpropyl]-[2-(methoxycarbonylamino)acetyl]amino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 139299790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).