methyl N-[(1R)-2-[2-[5-[6-[(2S,4S)-4-(difluoromethoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C42H40F2N6O5 — CID 159516693

About methyl N-[(1R)-2-[2-[5-[6-[(2S,4S)-4-(difluoromethoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[2-[5-[6-[(2S,4S)-4-(difluoromethoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 159516693) has the molecular formula C42H40F2N6O5 and a molecular weight of 746.82 g/mol. Its IUPAC name is methyl N-[(1R)-2-[2-[5-[6-[(2S,4S)-4-(difluoromethoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[2-[5-[6-[(2S,4S)-4-(difluoromethoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 159516693
• Molecular Formula: C42H40F2N6O5
• Molecular Weight: 746.82 g/mol
• Exact Mass: 746.30
• IUPAC Name: methyl N-[(1R)-2-[2-[5-[6-[(2S,4S)-4-(difluoromethoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)COc2cc4c5c(ccc4cc2-3)N=C([C@@H]2C[C@H](COC(F)F)CN2)C5)[nH]1)c1ccccc1
• InChI: InChI=1S/C42H40F2N6O5/c1-53-42(52)49-38(24-6-3-2-4-7-24)40(51)50-13-5-8-36(50)39-46-20-35(48-39)26-9-11-28-27(15-26)22-54-37-18-29-25(16-31(28)37)10-12-32-30(29)17-34(47-32)33-14-23(19-45-33)21-55-41(43)44/h2-4,6-7,9-12,15-16,18,20,23,33,36,38,41,45H,5,8,13-14,17,19,21-22H2,1H3,(H,46,48)(H,49,52)/t23-,33-,36?,38+/m0/s1
• InChIKey: RENFPDPQQLZMSA-UUHNKLMUSA-N
• XLogP: 7.40
• TPSA: 130.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.82
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1R)-2-[2-[5-[6-[(2S,4S)-4-(difluoromethoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 159516693) is methyl N-[(1R)-2-[2-[5-[6-[(2S,4S)-4-(difluoromethoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

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

The canonical SMILES for methyl N-[(1R)-2-[2-[5-[6-[(2S,4S)-4-(difluoromethoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)COc2cc4c5c(ccc4cc2-3)N=C([C@@H]2C[C@H](COC(F)F)CN2)C5)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[2-[5-[6-[(2S,4S)-4-(difluoromethoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is RENFPDPQQLZMSA-UUHNKLMUSA-N. The full InChI is InChI=1S/C42H40F2N6O5/c1-53-42(52)49-38(24-6-3-2-4-7-24)40(51)50-13-5-8-36(50)39-46-20-35(48-39)26-9-11-28-27(15-26)22-54-37-18-29-25(16-31(28)37)10-12-32-30(29)17-34(47-32)33-14-23(19-45-33)21-55-41(43)44/h2-4,6-7,9-12,15-16,18,20,23,33,36,38,41,45H,5,8,13-14,17,19,21-22H2,1H3,(H,46,48)(H,49,52)/t23-,33-,36?,38+/m0/s1.

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

methyl N-[(1R)-2-[2-[5-[6-[(2S,4S)-4-(difluoromethoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 746.82 g/mol, XLogP of 7.40, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[2-[5-[6-[(2S,4S)-4-(difluoromethoxymethyl)pyrrolidin-2-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 159516693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).