methyl N-[(2S,3S)-1-[(3S,5R)-3-[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]-1-azabicyclo[3.1.0]hexan-5-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C49H50F2N8O9 — CID 140620222

About methyl N-[(2S,3S)-1-[(3S,5R)-3-[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]-1-azabicyclo[3.1.0]hexan-5-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3S)-1-[(3S,5R)-3-[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]-1-azabicyclo[3.1.0]hexan-5-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 140620222) has the molecular formula C49H50F2N8O9 and a molecular weight of 932.98 g/mol. Its IUPAC name is methyl N-[(2S,3S)-1-[(3S,5R)-3-[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]-1-azabicyclo[3.1.0]hexan-5-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3S)-1-[(3S,5R)-3-[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]-1-azabicyclo[3.1.0]hexan-5-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 140620222
• Molecular Formula: C49H50F2N8O9
• Molecular Weight: 932.98 g/mol
• Exact Mass: 932.37
• IUPAC Name: methyl N-[(2S,3S)-1-[(3S,5R)-3-[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]-1-azabicyclo[3.1.0]hexan-5-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)[C@]12C[C@H](c3ncc(-c4ccc5c(c4)COc4cc6c(ccc7[nH]c([C@@H]8C[C@H](COC(F)F)CN8C(=O)[C@H](NC(=O)OC)c8ccccc8)nc76)cc4-5)[nH]3)CN1C2)[C@H](C)OC
• InChI: InChI=1S/C49H50F2N8O9/c1-25(64-2)39(56-47(62)65-3)42(60)49-18-31(21-58(49)24-49)43-52-19-36(54-43)29-10-12-32-30(15-29)23-67-38-17-33-28(16-34(32)38)11-13-35-41(33)55-44(53-35)37-14-26(22-68-46(50)51)20-59(37)45(61)40(57-48(63)66-4)27-8-6-5-7-9-27/h5-13,15-17,19,25-26,31,37,39-40,46H,14,18,20-24H2,1-4H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t25-,26-,31-,37-,39-,40+,49+,58?/m0/s1
• InChIKey: VSOPGDYGHWSTSJ-VWVDSCIYSA-N
• XLogP: 6.76
• TPSA: 202.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.98
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3S)-1-[(3S,5R)-3-[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]-1-azabicyclo[3.1.0]hexan-5-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3S)-1-[(3S,5R)-3-[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]-1-azabicyclo[3.1.0]hexan-5-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 140620222) is methyl N-[(2S,3S)-1-[(3S,5R)-3-[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]-1-azabicyclo[3.1.0]hexan-5-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3S)-1-[(3S,5R)-3-[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]-1-azabicyclo[3.1.0]hexan-5-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3S)-1-[(3S,5R)-3-[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]-1-azabicyclo[3.1.0]hexan-5-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)[C@]12C[C@H](c3ncc(-c4ccc5c(c4)COc4cc6c(ccc7[nH]c([C@@H]8C[C@H](COC(F)F)CN8C(=O)[C@H](NC(=O)OC)c8ccccc8)nc76)cc4-5)[nH]3)CN1C2)[C@H](C)OC.

What is the InChIKey of methyl N-[(2S,3S)-1-[(3S,5R)-3-[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]-1-azabicyclo[3.1.0]hexan-5-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is VSOPGDYGHWSTSJ-VWVDSCIYSA-N. The full InChI is InChI=1S/C49H50F2N8O9/c1-25(64-2)39(56-47(62)65-3)42(60)49-18-31(21-58(49)24-49)43-52-19-36(54-43)29-10-12-32-30(15-29)23-67-38-17-33-28(16-34(32)38)11-13-35-41(33)55-44(53-35)37-14-26(22-68-46(50)51)20-59(37)45(61)40(57-48(63)66-4)27-8-6-5-7-9-27/h5-13,15-17,19,25-26,31,37,39-40,46H,14,18,20-24H2,1-4H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t25-,26-,31-,37-,39-,40+,49+,58?/m0/s1.

What are the key properties of methyl N-[(2S,3S)-1-[(3S,5R)-3-[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]-1-azabicyclo[3.1.0]hexan-5-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

methyl N-[(2S,3S)-1-[(3S,5R)-3-[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]-1-azabicyclo[3.1.0]hexan-5-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 932.98 g/mol, XLogP of 6.76, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3S)-1-[(3S,5R)-3-[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]-1-azabicyclo[3.1.0]hexan-5-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 140620222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).