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

C49H50F2N8O9 — CID 139299949

IUPACmethyl N-[(2S,3R)-1-[(3S)-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]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C2CC2C[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
InChIInChI=1S/C49H50F2N8O9/c1-24(64-2)40(56-48(62)65-3)46(61)59-36-17-29(36)18-38(59)43-52-20-35(54-43)28-10-12-31-30(15-28)23-67-39-19-32-27(16-33(31)39)11-13-34-42(32)55-44(53-34)37-14-25(22-68-47(50)51)21-58(37)45(60)41(57-49(63)66-4)26-8-6-5-7-9-26/h5-13,15-16,19-20,24-25,29,36-38,40-41,47H,14,17-18,21-23H2,1-4H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t24-,25+,29?,36?,37+,38+,40+,41-/m1/s1
InChIKeySTKQINNFJASSJU-FBDLUNPOSA-N
MW932.98 g/mol
LogP7.31
Rot. Bonds13

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

methyl N-[(2S,3R)-1-[(3S)-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]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 139299949) has the molecular formula C49H50F2N8O9 and a molecular weight of 932.98 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(3S)-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]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3R)-1-[(3S)-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]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
PubChem CID139299949
Molecular FormulaC49H50F2N8O9
Molecular Weight932.98 g/mol
Exact Mass932.37
IUPAC Namemethyl N-[(2S,3R)-1-[(3S)-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]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C2CC2C[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
InChIInChI=1S/C49H50F2N8O9/c1-24(64-2)40(56-48(62)65-3)46(61)59-36-17-29(36)18-38(59)43-52-20-35(54-43)28-10-12-31-30(15-28)23-67-39-19-32-27(16-33(31)39)11-13-34-42(32)55-44(53-34)37-14-25(22-68-47(50)51)21-58(37)45(60)41(57-49(63)66-4)26-8-6-5-7-9-26/h5-13,15-16,19-20,24-25,29,36-38,40-41,47H,14,17-18,21-23H2,1-4H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t24-,25+,29?,36?,37+,38+,40+,41-/m1/s1
InChIKeySTKQINNFJASSJU-FBDLUNPOSA-N
XLogP7.31
TPSA202.33 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.98
LogP ≤ 57.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[(3S)-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]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S,3R)-1-[(3S)-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]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 139299949) is methyl N-[(2S,3R)-1-[(3S)-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]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,3R)-1-[(3S)-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]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,3R)-1-[(3S)-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]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C2CC2C[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-[(3S)-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]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
The InChIKey is STKQINNFJASSJU-FBDLUNPOSA-N. The full InChI is InChI=1S/C49H50F2N8O9/c1-24(64-2)40(56-48(62)65-3)46(61)59-36-17-29(36)18-38(59)43-52-20-35(54-43)28-10-12-31-30(15-28)23-67-39-19-32-27(16-33(31)39)11-13-34-42(32)55-44(53-34)37-14-25(22-68-47(50)51)21-58(37)45(60)41(57-49(63)66-4)26-8-6-5-7-9-26/h5-13,15-16,19-20,24-25,29,36-38,40-41,47H,14,17-18,21-23H2,1-4H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t24-,25+,29?,36?,37+,38+,40+,41-/m1/s1.
What are the key properties of methyl N-[(2S,3R)-1-[(3S)-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]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?
methyl N-[(2S,3R)-1-[(3S)-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]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 932.98 g/mol, XLogP of 7.31, 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-[(3S)-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]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 139299949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).