methane;methyl N-[(1R)-2-[(2S,4S)-2-[5-chloro-4-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-4-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C131H152Cl2N20O18 — CID 158146978

IUPACmethane;methyl N-[(1R)-2-[(2S,4S)-2-[5-chloro-4-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-4-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC.C.COC[C@@H]1CC[C@H](c2nc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)cc3-4)c(Cl)[nH]2)C1.COC[C@@H]1CC[C@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)cc3-4)[nH]2)C1.COC[C@H]1C[C@@H](c2nc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)cc3-4)c(Cl)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
InChIInChI=1S/C49H53ClN8O8.C40H45ClN6O5.C40H46N6O5.2CH4/c1-25(2)39(54-48(61)64-5)47(60)58-26(3)12-17-36(58)44-51-35-16-14-29-20-34-32-15-13-30(19-31(32)24-66-38(34)21-33(29)42(35)53-44)40-43(50)56-45(52-40)37-18-27(23-63-4)22-57(37)46(59)41(55-49(62)65-6)28-10-8-7-9-11-28;1-20(2)33(45-40(49)51-5)39(48)47-21(3)6-13-31(47)38-42-30-12-10-23-16-29-27-11-9-24(15-26(27)19-52-32(29)17-28(23)35(30)44-38)34-36(41)46-37(43-34)25-8-7-22(14-25)18-50-4;1-21(2)35(45-40(48)50-5)39(47)46-22(3)6-13-33(46)38-42-31-12-10-24-16-30-28-11-9-25(15-27(28)20-51-34(30)17-29(24)36(31)44-38)32-18-41-37(43-32)26-8-7-23(14-26)19-49-4;;/h7-11,13-16,19-21,25-27,36-37,39,41H,12,17-18,22-24H2,1-6H3,(H,51,53)(H,52,56)(H,54,61)(H,55,62);9-12,15-17,20-22,25,31,33H,6-8,13-14,18-19H2,1-5H3,(H,42,44)(H,43,46)(H,45,49);9-12,15-18,21-23,26,33,35H,6-8,13-14,19-20H2,1-5H3,(H,41,43)(H,42,44)(H,45,48);2*1H4/t26-,27-,36-,37-,39-,41+;21-,22+,25-,31-,33-;22-,23+,26-,33-,35-;;/m000../s1
InChIKeyFUQGHPQFRVUUIE-BOCXMVEZSA-N
MW2365.68 g/mol
LogP25.57
Rot. Bonds27

About methane;methyl N-[(1R)-2-[(2S,4S)-2-[5-chloro-4-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-4-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methane;methyl N-[(1R)-2-[(2S,4S)-2-[5-chloro-4-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-4-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 158146978) has the molecular formula C131H152Cl2N20O18 and a molecular weight of 2365.68 g/mol. Its IUPAC name is methane;methyl N-[(1R)-2-[(2S,4S)-2-[5-chloro-4-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-4-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethane;methyl N-[(1R)-2-[(2S,4S)-2-[5-chloro-4-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-4-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID158146978
Molecular FormulaC131H152Cl2N20O18
Molecular Weight2365.68 g/mol
Exact Mass2363.10
IUPAC Namemethane;methyl N-[(1R)-2-[(2S,4S)-2-[5-chloro-4-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-4-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC.C.COC[C@@H]1CC[C@H](c2nc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)cc3-4)c(Cl)[nH]2)C1.COC[C@@H]1CC[C@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)cc3-4)[nH]2)C1.COC[C@H]1C[C@@H](c2nc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)cc3-4)c(Cl)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
InChIInChI=1S/C49H53ClN8O8.C40H45ClN6O5.C40H46N6O5.2CH4/c1-25(2)39(54-48(61)64-5)47(60)58-26(3)12-17-36(58)44-51-35-16-14-29-20-34-32-15-13-30(19-31(32)24-66-38(34)21-33(29)42(35)53-44)40-43(50)56-45(52-40)37-18-27(23-63-4)22-57(37)46(59)41(55-49(62)65-6)28-10-8-7-9-11-28;1-20(2)33(45-40(49)51-5)39(48)47-21(3)6-13-31(47)38-42-30-12-10-23-16-29-27-11-9-24(15-26(27)19-52-32(29)17-28(23)35(30)44-38)34-36(41)46-37(43-34)25-8-7-22(14-25)18-50-4;1-21(2)35(45-40(48)50-5)39(47)46-22(3)6-13-33(46)38-42-31-12-10-24-16-30-28-11-9-25(15-27(28)20-51-34(30)17-29(24)36(31)44-38)32-18-41-37(43-32)26-8-7-23(14-26)19-49-4;;/h7-11,13-16,19-21,25-27,36-37,39,41H,12,17-18,22-24H2,1-6H3,(H,51,53)(H,52,56)(H,54,61)(H,55,62);9-12,15-17,20-22,25,31,33H,6-8,13-14,18-19H2,1-5H3,(H,42,44)(H,43,46)(H,45,49);9-12,15-18,21-23,26,33,35H,6-8,13-14,19-20H2,1-5H3,(H,41,43)(H,42,44)(H,45,48);2*1H4/t26-,27-,36-,37-,39-,41+;21-,22+,25-,31-,33-;22-,23+,26-,33-,35-;;/m000../s1
InChIKeyFUQGHPQFRVUUIE-BOCXMVEZSA-N
XLogP25.57
TPSA462.02 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds27
Heavy Atoms171
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002365.68
LogP ≤ 525.57
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methane;methyl N-[(1R)-2-[(2S,4S)-2-[5-chloro-4-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-4-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of methane;methyl N-[(1R)-2-[(2S,4S)-2-[5-chloro-4-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-4-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methane;methyl N-[(1R)-2-[(2S,4S)-2-[5-chloro-4-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-4-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 158146978) is methane;methyl N-[(1R)-2-[(2S,4S)-2-[5-chloro-4-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-4-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methane;methyl N-[(1R)-2-[(2S,4S)-2-[5-chloro-4-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-4-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methane;methyl N-[(1R)-2-[(2S,4S)-2-[5-chloro-4-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-4-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C.C.COC[C@@H]1CC[C@H](c2nc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)cc3-4)c(Cl)[nH]2)C1.COC[C@@H]1CC[C@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)cc3-4)[nH]2)C1.COC[C@H]1C[C@@H](c2nc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)cc3-4)c(Cl)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1.
What is the InChIKey of methane;methyl N-[(1R)-2-[(2S,4S)-2-[5-chloro-4-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-4-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is FUQGHPQFRVUUIE-BOCXMVEZSA-N. The full InChI is InChI=1S/C49H53ClN8O8.C40H45ClN6O5.C40H46N6O5.2CH4/c1-25(2)39(54-48(61)64-5)47(60)58-26(3)12-17-36(58)44-51-35-16-14-29-20-34-32-15-13-30(19-31(32)24-66-38(34)21-33(29)42(35)53-44)40-43(50)56-45(52-40)37-18-27(23-63-4)22-57(37)46(59)41(55-49(62)65-6)28-10-8-7-9-11-28;1-20(2)33(45-40(49)51-5)39(48)47-21(3)6-13-31(47)38-42-30-12-10-23-16-29-27-11-9-24(15-26(27)19-52-32(29)17-28(23)35(30)44-38)34-36(41)46-37(43-34)25-8-7-22(14-25)18-50-4;1-21(2)35(45-40(48)50-5)39(47)46-22(3)6-13-33(46)38-42-31-12-10-24-16-30-28-11-9-25(15-27(28)20-51-34(30)17-29(24)36(31)44-38)32-18-41-37(43-32)26-8-7-23(14-26)19-49-4;;/h7-11,13-16,19-21,25-27,36-37,39,41H,12,17-18,22-24H2,1-6H3,(H,51,53)(H,52,56)(H,54,61)(H,55,62);9-12,15-17,20-22,25,31,33H,6-8,13-14,18-19H2,1-5H3,(H,42,44)(H,43,46)(H,45,49);9-12,15-18,21-23,26,33,35H,6-8,13-14,19-20H2,1-5H3,(H,41,43)(H,42,44)(H,45,48);2*1H4/t26-,27-,36-,37-,39-,41+;21-,22+,25-,31-,33-;22-,23+,26-,33-,35-;;/m000../s1.
What are the key properties of methane;methyl N-[(1R)-2-[(2S,4S)-2-[5-chloro-4-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-4-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methane;methyl N-[(1R)-2-[(2S,4S)-2-[5-chloro-4-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-4-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 2365.68 g/mol, XLogP of 25.57, 27 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl N-[(1R)-2-[(2S,4S)-2-[5-chloro-4-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[5-chloro-2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-4-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(1S,3R)-3-(methoxymethyl)cyclopentyl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158146978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).