tert-butyl (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

C211H285N25O44 — CID 158457889

IUPACtert-butyl (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
SMILESCCCC(NC(=O)[C@@H]1Cc2cccc(c2)C=CCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.CCCC(NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.CCCC(NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C45H61N5O8.C44H61N5O9.C43H59N5O9.C40H53N5O9.C39H51N5O9/c1-5-18-34(40(53)43(56)46-29-37(52)50-39(33-24-14-10-15-25-33)44(57)58-45(2,3)4)47-41(54)35-28-31-21-17-20-30(27-31)19-11-7-6-8-16-26-36(51)49-38(42(55)48-35)32-22-12-9-13-23-32;1-5-17-33(39(52)42(55)45-28-36(51)49-38(31-21-12-9-13-22-31)43(56)58-44(2,3)4)46-40(53)34-27-29-18-16-23-32(26-29)57-25-15-7-6-14-24-35(50)48-37(41(54)47-34)30-19-10-8-11-20-30;1-5-16-32(38(51)41(54)44-27-35(50)48-37(30-20-11-7-12-21-30)42(55)57-43(2,3)4)45-39(52)33-26-28-17-15-22-31(25-28)56-24-14-8-13-23-34(49)47-36(40(53)46-33)29-18-9-6-10-19-29;1-2-14-30(36(48)39(51)41-25-33(47)45-35(40(52)53)28-18-9-6-10-19-28)42-37(49)31-24-26-15-13-20-29(23-26)54-22-12-4-3-11-21-32(46)44-34(38(50)43-31)27-16-7-5-8-17-27;1-2-13-29(35(47)38(50)40-24-32(46)44-34(39(51)52)27-17-8-4-9-18-27)41-36(48)30-23-25-14-12-19-28(22-25)53-21-11-5-10-20-31(45)43-33(37(49)42-30)26-15-6-3-7-16-26/h10-11,14-15,17,19-21,24-25,27,32,34-35,38-39H,5-9,12-13,16,18,22-23,26,28-29H2,1-4H3,(H,46,56)(H,47,54)(H,48,55)(H,49,51)(H,50,52);9,12-13,16,18,21-23,26,30,33-34,37-38H,5-8,10-11,14-15,17,19-20,24-25,27-28H2,1-4H3,(H,45,55)(H,46,53)(H,47,54)(H,48,50)(H,49,51);7,11-12,15,17,20-22,25,29,32-33,36-37H,5-6,8-10,13-14,16,18-19,23-24,26-27H2,1-4H3,(H,44,54)(H,45,52)(H,46,53)(H,47,49)(H,48,50);6,9-10,13,15,18-20,23,27,30-31,34-35H,2-5,7-8,11-12,14,16-17,21-22,24-25H2,1H3,(H,41,51)(H,42,49)(H,43,50)(H,44,46)(H,45,47)(H,52,53);4,8-9,12,14,17-19,22,26,29-30,33-34H,2-3,5-7,10-11,13,15-16,20-21,23-24H2,1H3,(H,40,50)(H,41,48)(H,42,49)(H,43,45)(H,44,46)(H,51,52)/t34?,35-,38-,39-;33?,34-,37-,38-;32?,33-,36-,37-;30?,31-,34-,35-;29?,30-,33-,34-/m00000/s1
InChIKeyHEUJURKVWWTHFT-JRJCYTBFSA-N
MW3875.73 g/mol
LogP18.80
Rot. Bonds60

About tert-butyl (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

tert-butyl (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (PubChem CID 158457889) has the molecular formula C211H285N25O44 and a molecular weight of 3875.73 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
PubChem CID158457889
Molecular FormulaC211H285N25O44
Molecular Weight3875.73 g/mol
Exact Mass3873.08
IUPAC Nametert-butyl (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
SMILESCCCC(NC(=O)[C@@H]1Cc2cccc(c2)C=CCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.CCCC(NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.CCCC(NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C45H61N5O8.C44H61N5O9.C43H59N5O9.C40H53N5O9.C39H51N5O9/c1-5-18-34(40(53)43(56)46-29-37(52)50-39(33-24-14-10-15-25-33)44(57)58-45(2,3)4)47-41(54)35-28-31-21-17-20-30(27-31)19-11-7-6-8-16-26-36(51)49-38(42(55)48-35)32-22-12-9-13-23-32;1-5-17-33(39(52)42(55)45-28-36(51)49-38(31-21-12-9-13-22-31)43(56)58-44(2,3)4)46-40(53)34-27-29-18-16-23-32(26-29)57-25-15-7-6-14-24-35(50)48-37(41(54)47-34)30-19-10-8-11-20-30;1-5-16-32(38(51)41(54)44-27-35(50)48-37(30-20-11-7-12-21-30)42(55)57-43(2,3)4)45-39(52)33-26-28-17-15-22-31(25-28)56-24-14-8-13-23-34(49)47-36(40(53)46-33)29-18-9-6-10-19-29;1-2-14-30(36(48)39(51)41-25-33(47)45-35(40(52)53)28-18-9-6-10-19-28)42-37(49)31-24-26-15-13-20-29(23-26)54-22-12-4-3-11-21-32(46)44-34(38(50)43-31)27-16-7-5-8-17-27;1-2-13-29(35(47)38(50)40-24-32(46)44-34(39(51)52)27-17-8-4-9-18-27)41-36(48)30-23-25-14-12-19-28(22-25)53-21-11-5-10-20-31(45)43-33(37(49)42-30)26-15-6-3-7-16-26/h10-11,14-15,17,19-21,24-25,27,32,34-35,38-39H,5-9,12-13,16,18,22-23,26,28-29H2,1-4H3,(H,46,56)(H,47,54)(H,48,55)(H,49,51)(H,50,52);9,12-13,16,18,21-23,26,30,33-34,37-38H,5-8,10-11,14-15,17,19-20,24-25,27-28H2,1-4H3,(H,45,55)(H,46,53)(H,47,54)(H,48,50)(H,49,51);7,11-12,15,17,20-22,25,29,32-33,36-37H,5-6,8-10,13-14,16,18-19,23-24,26-27H2,1-4H3,(H,44,54)(H,45,52)(H,46,53)(H,47,49)(H,48,50);6,9-10,13,15,18-20,23,27,30-31,34-35H,2-5,7-8,11-12,14,16-17,21-22,24-25H2,1H3,(H,41,51)(H,42,49)(H,43,50)(H,44,46)(H,45,47)(H,52,53);4,8-9,12,14,17-19,22,26,29-30,33-34H,2-3,5-7,10-11,13,15-16,20-21,23-24H2,1H3,(H,40,50)(H,41,48)(H,42,49)(H,43,45)(H,44,46)(H,51,52)/t34?,35-,38-,39-;33?,34-,37-,38-;32?,33-,36-,37-;30?,31-,34-,35-;29?,30-,33-,34-/m00000/s1
InChIKeyHEUJURKVWWTHFT-JRJCYTBFSA-N
XLogP18.80
TPSA1003.27 Ų
H-Bond Donors27
H-Bond Acceptors42
Rotatable Bonds60
Heavy Atoms280
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003875.73
LogP ≤ 518.80
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1042

Analyze tert-butyl (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[[2-[[3-[[(10S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate
CID 142093372
butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
CID 6482648
2-[[2-[[3-[[(14Z)-6-methyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 142093371
(2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 6482240
2-[[2-[[3-[[(12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 152977784
2-[[2-[[3-[[(12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17-pentaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 142093337
tert-butyl 2-[[2-[[3-[(12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaene-9-carbonyl)amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;3-(4-chlorophenyl)propanal;3-(4-chlorophenyl)propan-1-ol
CID 158543657
benzyl 2-[[2-[[3-[[12-cyclohexyl-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
CID 20810492
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
N-[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-cyclohexyl-3,11,17-trioxo-1,4,10-triazacycloheptadecane-5-carboxamide
CID 20810552
2-[[3-[[(9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[15.2.2.13,7]docosa-1(19),3,5,7(22),17,20-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
CID 10211474
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The IUPAC name of tert-butyl (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (CID 158457889) is tert-butyl (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for tert-butyl (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is CCCC(NC(=O)[C@@H]1Cc2cccc(c2)C=CCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.CCCC(NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.CCCC(NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.CCCC(NC(=O)[C@@H]1Cc2cccc(c2)OCCCCCCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The InChIKey is HEUJURKVWWTHFT-JRJCYTBFSA-N. The full InChI is InChI=1S/C45H61N5O8.C44H61N5O9.C43H59N5O9.C40H53N5O9.C39H51N5O9/c1-5-18-34(40(53)43(56)46-29-37(52)50-39(33-24-14-10-15-25-33)44(57)58-45(2,3)4)47-41(54)35-28-31-21-17-20-30(27-31)19-11-7-6-8-16-26-36(51)49-38(42(55)48-35)32-22-12-9-13-23-32;1-5-17-33(39(52)42(55)45-28-36(51)49-38(31-21-12-9-13-22-31)43(56)58-44(2,3)4)46-40(53)34-27-29-18-16-23-32(26-29)57-25-15-7-6-14-24-35(50)48-37(41(54)47-34)30-19-10-8-11-20-30;1-5-16-32(38(51)41(54)44-27-35(50)48-37(30-20-11-7-12-21-30)42(55)57-43(2,3)4)45-39(52)33-26-28-17-15-22-31(25-28)56-24-14-8-13-23-34(49)47-36(40(53)46-33)29-18-9-6-10-19-29;1-2-14-30(36(48)39(51)41-25-33(47)45-35(40(52)53)28-18-9-6-10-19-28)42-37(49)31-24-26-15-13-20-29(23-26)54-22-12-4-3-11-21-32(46)44-34(38(50)43-31)27-16-7-5-8-17-27;1-2-13-29(35(47)38(50)40-24-32(46)44-34(39(51)52)27-17-8-4-9-18-27)41-36(48)30-23-25-14-12-19-28(22-25)53-21-11-5-10-20-31(45)43-33(37(49)42-30)26-15-6-3-7-16-26/h10-11,14-15,17,19-21,24-25,27,32,34-35,38-39H,5-9,12-13,16,18,22-23,26,28-29H2,1-4H3,(H,46,56)(H,47,54)(H,48,55)(H,49,51)(H,50,52);9,12-13,16,18,21-23,26,30,33-34,37-38H,5-8,10-11,14-15,17,19-20,24-25,27-28H2,1-4H3,(H,45,55)(H,46,53)(H,47,54)(H,48,50)(H,49,51);7,11-12,15,17,20-22,25,29,32-33,36-37H,5-6,8-10,13-14,16,18-19,23-24,26-27H2,1-4H3,(H,44,54)(H,45,52)(H,46,53)(H,47,49)(H,48,50);6,9-10,13,15,18-20,23,27,30-31,34-35H,2-5,7-8,11-12,14,16-17,21-22,24-25H2,1H3,(H,41,51)(H,42,49)(H,43,50)(H,44,46)(H,45,47)(H,52,53);4,8-9,12,14,17-19,22,26,29-30,33-34H,2-3,5-7,10-11,13,15-16,20-21,23-24H2,1H3,(H,40,50)(H,41,48)(H,42,49)(H,43,45)(H,44,46)(H,51,52)/t34?,35-,38-,39-;33?,34-,37-,38-;32?,33-,36-,37-;30?,31-,34-,35-;29?,30-,33-,34-/m00000/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
tert-butyl (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid has a molecular weight of 3875.73 g/mol, XLogP of 18.80, 60 rotatable bonds, 27 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[[3-[[(3S,6S)-6-cyclohexyl-5,8-dioxo-4,7-diazabicyclo[14.3.1]icosa-1(20),14,16,18-tetraene-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;tert-butyl (2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate;(2S)-2-[[2-[[3-[[(11S,14S)-11-cyclohexyl-9,12-dioxo-2-oxa-10,13-diazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-14-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid;(2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 158457889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).