tert-butyl (2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(6R,8S,11S)-11-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;methane

C217H312N28O45S2 — CID 159899320

IUPACtert-butyl (2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(6R,8S,11S)-11-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;methane
SMILESC.C.C.C.C.C.C.C.C.C.CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCS2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCS2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C43H57N5O10.2C42H56N6O8S.C41H54N6O9.C39H49N5O10.10CH4/c1-5-13-32(38(51)40(53)44-25-35(50)47-37(29-17-10-7-11-18-29)42(55)58-43(2,3)4)45-39(52)33-24-31-26-48(33)41(54)36(28-15-8-6-9-16-28)46-34(49)23-27-14-12-19-30(22-27)56-20-21-57-31;2*1-4-13-32(38(51)40(53)43-25-35(50)46-36(41(54)47(2)3)28-15-7-5-8-16-28)44-39(52)33-24-31-26-48(33)42(55)37(29-17-9-6-10-18-29)45-34(49)23-27-14-11-19-30(22-27)56-20-12-21-57-31;1-4-12-31(37(50)39(52)42-24-34(49)45-35(40(53)46(2)3)27-14-7-5-8-15-27)43-38(51)32-23-30-25-47(32)41(54)36(28-16-9-6-10-17-28)44-33(48)22-26-13-11-18-29(21-26)55-19-20-56-30;1-2-10-29(35(47)37(49)40-22-32(46)43-34(39(51)52)26-14-7-4-8-15-26)41-36(48)30-21-28-23-44(30)38(50)33(25-12-5-3-6-13-25)42-31(45)20-24-11-9-16-27(19-24)53-17-18-54-28;;;;;;;;;;/h7,10-12,14,17-19,22,28,31-33,36-37H,5-6,8-9,13,15-16,20-21,23-26H2,1-4H3,(H,44,53)(H,45,52)(H,46,49)(H,47,50);2*5,7-8,11,14-16,19,22,29,31-33,36-37H,4,6,9-10,12-13,17-18,20-21,23-26H2,1-3H3,(H,43,53)(H,44,52)(H,45,49)(H,46,50);5,7-8,11,13-15,18,21,28,30-32,35-36H,4,6,9-10,12,16-17,19-20,22-25H2,1-3H3,(H,42,52)(H,43,51)(H,44,48)(H,45,49);4,7-9,11,14-16,19,25,28-30,33-34H,2-3,5-6,10,12-13,17-18,20-23H2,1H3,(H,40,49)(H,41,48)(H,42,45)(H,43,46)(H,51,52);10*1H4/t31-,32?,33+,36+,37+;31-,32+,33+,36+,37+;31-,32-,33+,36+,37+;30-,31+,32+,35+,36+;28-,29?,30+,33+,34+;;;;;;;;;;/m11111........../s1
InChIKeyNVTDIFOGGJWPIR-JKDTXLKFSA-N
MW4097.17 g/mol
LogP17.77
Rot. Bonds60

About tert-butyl (2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(6R,8S,11S)-11-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;methane

tert-butyl (2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(6R,8S,11S)-11-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;methane (PubChem CID 159899320) has the molecular formula C217H312N28O45S2 and a molecular weight of 4097.17 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(6R,8S,11S)-11-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;methane.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(6R,8S,11S)-11-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;methane
PubChem CID159899320
Molecular FormulaC217H312N28O45S2
Molecular Weight4097.17 g/mol
Exact Mass4094.24
IUPAC Nametert-butyl (2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(6R,8S,11S)-11-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;methane
SMILESC.C.C.C.C.C.C.C.C.C.CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCS2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCS2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C43H57N5O10.2C42H56N6O8S.C41H54N6O9.C39H49N5O10.10CH4/c1-5-13-32(38(51)40(53)44-25-35(50)47-37(29-17-10-7-11-18-29)42(55)58-43(2,3)4)45-39(52)33-24-31-26-48(33)41(54)36(28-15-8-6-9-16-28)46-34(49)23-27-14-12-19-30(22-27)56-20-21-57-31;2*1-4-13-32(38(51)40(53)43-25-35(50)46-36(41(54)47(2)3)28-15-7-5-8-16-28)44-39(52)33-24-31-26-48(33)42(55)37(29-17-9-6-10-18-29)45-34(49)23-27-14-11-19-30(22-27)56-20-12-21-57-31;1-4-12-31(37(50)39(52)42-24-34(49)45-35(40(53)46(2)3)27-14-7-5-8-15-27)43-38(51)32-23-30-25-47(32)41(54)36(28-16-9-6-10-17-28)44-33(48)22-26-13-11-18-29(21-26)55-19-20-56-30;1-2-10-29(35(47)37(49)40-22-32(46)43-34(39(51)52)26-14-7-4-8-15-26)41-36(48)30-21-28-23-44(30)38(50)33(25-12-5-3-6-13-25)42-31(45)20-24-11-9-16-27(19-24)53-17-18-54-28;;;;;;;;;;/h7,10-12,14,17-19,22,28,31-33,36-37H,5-6,8-9,13,15-16,20-21,23-26H2,1-4H3,(H,44,53)(H,45,52)(H,46,49)(H,47,50);2*5,7-8,11,14-16,19,22,29,31-33,36-37H,4,6,9-10,12-13,17-18,20-21,23-26H2,1-3H3,(H,43,53)(H,44,52)(H,45,49)(H,46,50);5,7-8,11,13-15,18,21,28,30-32,35-36H,4,6,9-10,12,16-17,19-20,22-25H2,1-3H3,(H,42,52)(H,43,51)(H,44,48)(H,45,49);4,7-9,11,14-16,19,25,28-30,33-34H,2-3,5-6,10,12-13,17-18,20-23H2,1H3,(H,40,49)(H,41,48)(H,42,45)(H,43,46)(H,51,52);10*1H4/t31-,32?,33+,36+,37+;31-,32+,33+,36+,37+;31-,32-,33+,36+,37+;30-,31+,32+,35+,36+;28-,29?,30+,33+,34+;;;;;;;;;;/m11111........../s1
InChIKeyNVTDIFOGGJWPIR-JKDTXLKFSA-N
XLogP17.77
TPSA967.27 Ų
H-Bond Donors21
H-Bond Acceptors46
Rotatable Bonds60
Heavy Atoms292
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004097.17
LogP ≤ 517.77
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1046

Analyze tert-butyl (2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(6R,8S,11S)-11-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;methane with MolForge

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Related Compounds

(6R,8S,11R)-11-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carboxamide
CID 15976368
tert-butyl (2S)-2-[[2-[[3-[[(7R,9S,12S)-12-cyclohexyl-18-methoxy-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
CID 59907070
(7R,9S,12S)-12-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-6,6,11,14-tetraoxo-2-oxa-6λ6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide
CID 11686521
CID 159434617
CID 159434617
(7R,9S,12S)-12-tert-butyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide
CID 11614725
(7R,12R)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide
CID 15966767
(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-15-methyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-5,5,15-trimethyl-11,14-dioxo-2,6-dioxa-10,13,15-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-9-carboxamide
CID 169427136
bis((7R,9S,12S)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide);2-[[3-[[(7R,9S,12S)-12-cyclohexyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
CID 161342758
(7R,9S,12S)-N-(1-amino-1,2-dioxoheptan-3-yl)-12-cyclohexyl-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(7R,9S,12S)-N-(1-amino-1,2-dioxohept-6-en-3-yl)-12-cyclohexyl-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxoheptan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide
CID 159363691
(7R,9S,12S)-12-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide
CID 59907008
(2S)-2-[[2-[[3-[[(3S,16R,18S)-3-cyclohexyl-2,5-dioxo-15-oxa-1,4,8,10-tetrazatricyclo[14.2.1.17,10]icosa-7(20),8-diene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 59907060
CID 159950248
CID 159950248

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(6R,8S,11S)-11-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;methane?
The IUPAC name of tert-butyl (2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(6R,8S,11S)-11-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;methane (CID 159899320) is tert-butyl (2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(6R,8S,11S)-11-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;methane.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(6R,8S,11S)-11-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;methane?
The canonical SMILES for tert-butyl (2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(6R,8S,11S)-11-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;methane is C.C.C.C.C.C.C.C.C.C.CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.CCC[C@@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCS2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCCS2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cccc(c1)OCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(6R,8S,11S)-11-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;methane?
The InChIKey is NVTDIFOGGJWPIR-JKDTXLKFSA-N. The full InChI is InChI=1S/C43H57N5O10.2C42H56N6O8S.C41H54N6O9.C39H49N5O10.10CH4/c1-5-13-32(38(51)40(53)44-25-35(50)47-37(29-17-10-7-11-18-29)42(55)58-43(2,3)4)45-39(52)33-24-31-26-48(33)41(54)36(28-15-8-6-9-16-28)46-34(49)23-27-14-12-19-30(22-27)56-20-21-57-31;2*1-4-13-32(38(51)40(53)43-25-35(50)46-36(41(54)47(2)3)28-15-7-5-8-16-28)44-39(52)33-24-31-26-48(33)42(55)37(29-17-9-6-10-18-29)45-34(49)23-27-14-11-19-30(22-27)56-20-12-21-57-31;1-4-12-31(37(50)39(52)42-24-34(49)45-35(40(53)46(2)3)27-14-7-5-8-15-27)43-38(51)32-23-30-25-47(32)41(54)36(28-16-9-6-10-17-28)44-33(48)22-26-13-11-18-29(21-26)55-19-20-56-30;1-2-10-29(35(47)37(49)40-22-32(46)43-34(39(51)52)26-14-7-4-8-15-26)41-36(48)30-21-28-23-44(30)38(50)33(25-12-5-3-6-13-25)42-31(45)20-24-11-9-16-27(19-24)53-17-18-54-28;;;;;;;;;;/h7,10-12,14,17-19,22,28,31-33,36-37H,5-6,8-9,13,15-16,20-21,23-26H2,1-4H3,(H,44,53)(H,45,52)(H,46,49)(H,47,50);2*5,7-8,11,14-16,19,22,29,31-33,36-37H,4,6,9-10,12-13,17-18,20-21,23-26H2,1-3H3,(H,43,53)(H,44,52)(H,45,49)(H,46,50);5,7-8,11,13-15,18,21,28,30-32,35-36H,4,6,9-10,12,16-17,19-20,22-25H2,1-3H3,(H,42,52)(H,43,51)(H,44,48)(H,45,49);4,7-9,11,14-16,19,25,28-30,33-34H,2-3,5-6,10,12-13,17-18,20-23H2,1H3,(H,40,49)(H,41,48)(H,42,45)(H,43,46)(H,51,52);10*1H4/t31-,32?,33+,36+,37+;31-,32+,33+,36+,37+;31-,32-,33+,36+,37+;30-,31+,32+,35+,36+;28-,29?,30+,33+,34+;;;;;;;;;;/m11111........../s1.
What are the key properties of tert-butyl (2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(6R,8S,11S)-11-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;methane?
tert-butyl (2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(6R,8S,11S)-11-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;methane has a molecular weight of 4097.17 g/mol, XLogP of 17.77, 60 rotatable bonds, 21 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(6R,8S,11S)-11-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(7R,9S,12S)-12-cyclohexyl-N-[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-11,14-dioxo-2-oxa-6-thia-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(19),16(20),17-triene-9-carboxamide;(2S)-2-[[2-[[3-[[(6R,8S,11S)-11-cyclohexyl-10,13-dioxo-2,5-dioxa-9,12-diazatricyclo[13.3.1.16,9]icosa-1(18),15(19),16-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;methane is sourced from PubChem (CID 159899320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).