methyl N-[(2S,3R)-1-[(2R,3R,5S)-5-[5-[6-[(2S,4S)-4-(difluoromethoxymethyl)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-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]-2,3-dimethylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C50H54F2N8O9 — CID 118569330

About methyl N-[(2S,3R)-1-[(2R,3R,5S)-5-[5-[6-[(2S,4S)-4-(difluoromethoxymethyl)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-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]-2,3-dimethylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-1-[(2R,3R,5S)-5-[5-[6-[(2S,4S)-4-(difluoromethoxymethyl)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-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]-2,3-dimethylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 118569330) has the molecular formula C50H54F2N8O9 and a molecular weight of 949.02 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2R,3R,5S)-5-[5-[6-[(2S,4S)-4-(difluoromethoxymethyl)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-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]-2,3-dimethylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-1-[(2R,3R,5S)-5-[5-[6-[(2S,4S)-4-(difluoromethoxymethyl)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-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]-2,3-dimethylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 118569330
• Molecular Formula: C50H54F2N8O9
• Molecular Weight: 949.02 g/mol
• Exact Mass: 948.40
• IUPAC Name: methyl N-[(2S,3R)-1-[(2R,3R,5S)-5-[5-[6-[(2S,4S)-4-(difluoromethoxymethyl)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-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]-2,3-dimethylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@H](C)[C@H](C)C[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6C[C@H](COC(F)F)CN6C(=O)[C@H](NC(=O)OC)c6ccccc6)nc54)cc2-3)[nH]1)[C@@H](C)OC
• InChI: InChI=1S/C50H54F2N8O9/c1-25-16-39(60(26(25)2)47(62)41(27(3)65-4)57-49(63)66-5)44-53-21-37(55-44)31-12-14-33-32(18-31)24-68-40-20-34-30(19-35(33)40)13-15-36-43(34)56-45(54-36)38-17-28(23-69-48(51)52)22-59(38)46(61)42(58-50(64)67-6)29-10-8-7-9-11-29/h7-15,18-21,25-28,38-39,41-42,48H,16-17,22-24H2,1-6H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)/t25-,26-,27-,28+,38+,39+,41+,42-/m1/s1
• InChIKey: AKSOQGAJRCMFAL-BOMFEIJJSA-N
• XLogP: 7.95
• TPSA: 202.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.02
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[(2R,3R,5S)-5-[5-[6-[(2S,4S)-4-(difluoromethoxymethyl)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-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]-2,3-dimethylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-1-[(2R,3R,5S)-5-[5-[6-[(2S,4S)-4-(difluoromethoxymethyl)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-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]-2,3-dimethylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 118569330) is methyl N-[(2S,3R)-1-[(2R,3R,5S)-5-[5-[6-[(2S,4S)-4-(difluoromethoxymethyl)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-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]-2,3-dimethylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-1-[(2R,3R,5S)-5-[5-[6-[(2S,4S)-4-(difluoromethoxymethyl)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-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]-2,3-dimethylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-1-[(2R,3R,5S)-5-[5-[6-[(2S,4S)-4-(difluoromethoxymethyl)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-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]-2,3-dimethylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@H](C)[C@H](C)C[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6C[C@H](COC(F)F)CN6C(=O)[C@H](NC(=O)OC)c6ccccc6)nc54)cc2-3)[nH]1)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S,3R)-1-[(2R,3R,5S)-5-[5-[6-[(2S,4S)-4-(difluoromethoxymethyl)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-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]-2,3-dimethylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is AKSOQGAJRCMFAL-BOMFEIJJSA-N. The full InChI is InChI=1S/C50H54F2N8O9/c1-25-16-39(60(26(25)2)47(62)41(27(3)65-4)57-49(63)66-5)44-53-21-37(55-44)31-12-14-33-32(18-31)24-68-40-20-34-30(19-35(33)40)13-15-36-43(34)56-45(54-36)38-17-28(23-69-48(51)52)22-59(38)46(61)42(58-50(64)67-6)29-10-8-7-9-11-29/h7-15,18-21,25-28,38-39,41-42,48H,16-17,22-24H2,1-6H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)/t25-,26-,27-,28+,38+,39+,41+,42-/m1/s1.

What are the key properties of methyl N-[(2S,3R)-1-[(2R,3R,5S)-5-[5-[6-[(2S,4S)-4-(difluoromethoxymethyl)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-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]-2,3-dimethylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

methyl N-[(2S,3R)-1-[(2R,3R,5S)-5-[5-[6-[(2S,4S)-4-(difluoromethoxymethyl)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-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]-2,3-dimethylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 949.02 g/mol, XLogP of 7.95, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-1-[(2R,3R,5S)-5-[5-[6-[(2S,4S)-4-(difluoromethoxymethyl)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-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]-2,3-dimethylpyrrolidin-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118569330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).