(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;carbon dioxide;ethyl carbamate;1-[(1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]ethanone

C180H239N21O47S6 — CID 158180527

IUPAC(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;carbon dioxide;ethyl carbamate;1-[(1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]ethanone
SMILESCCOC(N)=O.CCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCCCCCNC(=O)CC[C@H](NC(=S)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)O.CC[C@@]1(OC(=O)OCCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCCNC(=O)CC[C@H](NC(=S)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc2ccccc2)C(=O)O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3OC)N(C)C3[C@]45CCN4CC=C[C@](CC)([C@@H]45)[C@@H](O)[C@]3(O)C(C)=O)C2)C1.O=C=O
InChIInChI=1S/C77H95N9O22S3.C56H81N7O16S3.C43H56N4O5.C3H7NO2.CO2/c1-2-77(54-40-60-68-51(37-49-25-18-19-26-56(49)82-68)43-86(60)71(98)53(54)44-106-74(77)103)108-76(104)105-33-34-110-111-45-52(72(99)100)39-62(89)59(41-67(94)95)83-70(97)55(78)42-80-69(96)50(35-47-21-13-11-14-22-47)38-61(88)58(36-48-23-15-12-16-24-48)81-64(91)27-17-9-7-5-3-4-6-8-10-20-32-79-63(90)29-28-57(73(101)102)84-75(109)85-65(107-46-87)30-31-66(92)93;1-2-81-82-35-40(54(75)76)32-46(66)44(33-51(71)72)61-53(74)41(57)34-59-52(73)39(29-37-19-13-11-14-20-37)31-45(65)43(30-38-21-15-12-16-22-38)60-48(68)23-17-9-7-5-3-4-6-8-10-18-28-58-47(67)25-24-42(55(77)78)62-56(80)63-49(79-36-64)26-27-50(69)70;1-7-40(50)23-27-22-39(4,35-29(14-18-46(24-27)25-40)28-12-9-10-13-32(28)44-35)31-20-30-33(21-34(31)52-6)45(5)37-42(30)16-19-47-17-11-15-41(8-2,36(42)47)38(49)43(37,51)26(3)48;1-2-6-3(4)5;2-1-3/h11-16,18-19,21-26,37,40,46,50,52,55,57-59,65H,2-10,17,20,27-36,38-39,41-45,78H2,1H3,(H,79,90)(H,80,96)(H,81,91)(H,83,97)(H,92,93)(H,94,95)(H,99,100)(H,101,102)(H2,84,85,109);11-16,19-22,36,39-44,49H,2-10,17-18,23-35,57H2,1H3,(H,58,67)(H,59,73)(H,60,68)(H,61,74)(H,69,70)(H,71,72)(H,75,76)(H,77,78)(H2,62,63,80);9-13,15,20-21,27,36-38,44,49-51H,7-8,14,16-19,22-25H2,1-6H3;2H2,1H3,(H2,4,5);/t50-,52+,55+,57+,58+,59+,65-,77+;39-,40+,41+,42+,43+,44+,49-;27?,36-,37?,38-,39-,40+,41-,42-,43+;;/m111../s1
InChIKeyFYNKSOUPYAAIHN-WHOREJMOSA-N
MW3641.39 g/mol
LogP15.37
Rot. Bonds104

About (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;carbon dioxide;ethyl carbamate;1-[(1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]ethanone

(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;carbon dioxide;ethyl carbamate;1-[(1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]ethanone (PubChem CID 158180527) has the molecular formula C180H239N21O47S6 and a molecular weight of 3641.39 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;carbon dioxide;ethyl carbamate;1-[(1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]ethanone.

Molecular Properties

Compound Name(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;carbon dioxide;ethyl carbamate;1-[(1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]ethanone
PubChem CID158180527
Molecular FormulaC180H239N21O47S6
Molecular Weight3641.39 g/mol
Exact Mass3638.53
IUPAC Name(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;carbon dioxide;ethyl carbamate;1-[(1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]ethanone
SMILESCCOC(N)=O.CCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCCCCCNC(=O)CC[C@H](NC(=S)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)O.CC[C@@]1(OC(=O)OCCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCCNC(=O)CC[C@H](NC(=S)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc2ccccc2)C(=O)O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3OC)N(C)C3[C@]45CCN4CC=C[C@](CC)([C@@H]45)[C@@H](O)[C@]3(O)C(C)=O)C2)C1.O=C=O
InChIInChI=1S/C77H95N9O22S3.C56H81N7O16S3.C43H56N4O5.C3H7NO2.CO2/c1-2-77(54-40-60-68-51(37-49-25-18-19-26-56(49)82-68)43-86(60)71(98)53(54)44-106-74(77)103)108-76(104)105-33-34-110-111-45-52(72(99)100)39-62(89)59(41-67(94)95)83-70(97)55(78)42-80-69(96)50(35-47-21-13-11-14-22-47)38-61(88)58(36-48-23-15-12-16-24-48)81-64(91)27-17-9-7-5-3-4-6-8-10-20-32-79-63(90)29-28-57(73(101)102)84-75(109)85-65(107-46-87)30-31-66(92)93;1-2-81-82-35-40(54(75)76)32-46(66)44(33-51(71)72)61-53(74)41(57)34-59-52(73)39(29-37-19-13-11-14-20-37)31-45(65)43(30-38-21-15-12-16-22-38)60-48(68)23-17-9-7-5-3-4-6-8-10-18-28-58-47(67)25-24-42(55(77)78)62-56(80)63-49(79-36-64)26-27-50(69)70;1-7-40(50)23-27-22-39(4,35-29(14-18-46(24-27)25-40)28-12-9-10-13-32(28)44-35)31-20-30-33(21-34(31)52-6)45(5)37-42(30)16-19-47-17-11-15-41(8-2,36(42)47)38(49)43(37,51)26(3)48;1-2-6-3(4)5;2-1-3/h11-16,18-19,21-26,37,40,46,50,52,55,57-59,65H,2-10,17,20,27-36,38-39,41-45,78H2,1H3,(H,79,90)(H,80,96)(H,81,91)(H,83,97)(H,92,93)(H,94,95)(H,99,100)(H,101,102)(H2,84,85,109);11-16,19-22,36,39-44,49H,2-10,17-18,23-35,57H2,1H3,(H,58,67)(H,59,73)(H,60,68)(H,61,74)(H,69,70)(H,71,72)(H,75,76)(H,77,78)(H2,62,63,80);9-13,15,20-21,27,36-38,44,49-51H,7-8,14,16-19,22-25H2,1-6H3;2H2,1H3,(H2,4,5);/t50-,52+,55+,57+,58+,59+,65-,77+;39-,40+,41+,42+,43+,44+,49-;27?,36-,37?,38-,39-,40+,41-,42-,43+;;/m111../s1
InChIKeyFYNKSOUPYAAIHN-WHOREJMOSA-N
XLogP15.37
TPSA1047.92 Ų
H-Bond Donors27
H-Bond Acceptors52
Rotatable Bonds104
Heavy Atoms254
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003641.39
LogP ≤ 515.37
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1052

Analyze (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;carbon dioxide;ethyl carbamate;1-[(1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[7-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]heptanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(5S)-5-ethyl-6,10-dioxo-7-oxa-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),13,15,17,19-heptaen-5-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid
CID 160972166
(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[2-[(1R,10S,11R,12R,19R)-12-ethyl-4-[(13R,17R)-17-ethyl-18-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid
CID 159664066
(2R,5S)-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-5-[[(2R)-2-methyl-4-oxopentanoyl]amino]-4-oxo-6-[1-(2-sulfooxyethyl)triazol-4-yl]hexanoic acid
CID 159921226
(2R)-2-[2-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-2-oxoethyl]-5-[[(2S,5R)-6-[[(2S)-5-carboxy-6-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-3-oxohexan-2-yl]amino]-1-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-methyl-3,6-dioxohexan-2-yl]amino]-5-oxopentanoic acid;tris(carbon dioxide)
CID 158715323
(2R)-2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19S)-12-ethyl-4-[(2S,6S)-6-ethyl-6-hydroxy-2-methoxycarbonyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutyl]amino]-4-oxobutyl]carbamothioylamino]pentanedioic acid
CID 134443424
(3S)-3-[[(2S)-2-acetamido-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-[[(2S)-1-[[1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 118376815
bis(carbon dioxide);(4R)-6-[9-[[(1R,4S)-4-carboxy-5-[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]-2-oxo-1-(6-oxoheptanoylamino)pentyl]amino]-9-oxononoxy]-3,4-dihydroxyoxane-2-carboxylic acid
CID 90713616
(3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]ethyl]amino]-1-oxopropan-2-yl]amino]-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-4-oxobutanoic acid
CID 59624078
(2R,5S)-5-[[(2R,5S)-5-acetamido-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[3-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-3-oxopropyl]-4,8-dioxooctanoyl]amino]-8-[[(2S,3R,4S)-4-carboxy-2,3,4-trihydroxybutyl]amino]-2-[[2-[[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-(formyloxymethyl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4,8-dioxooctanoic acid
CID 159236859
(2S,5S)-5-[[(4R)-6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxooct-7-ynoic acid;carbon dioxide
CID 158222702
(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[3-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]butanoyl]amino]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[2-[(1R,10S,11R,12R,19R)-12-ethyl-4-[(1S)-1-[3-[[(3R)-3-ethyl-3-methylpiperidin-1-yl]methyl]-1H-indol-2-yl]ethyl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-10-yl]-2-oxoethyl]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;carbon dioxide
CID 159126262
(3S)-3-acetyl-8-[[4-[(2-methyl-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxooctanoic acid;carbon dioxide;(2R,5S)-5-[[(2S,5S)-2-(carboxymethyl)-8-(diaminomethylideneamino)-5-(methylamino)-4-oxooctanoyl]amino]-2-[[2-[[[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid
CID 176534138

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;carbon dioxide;ethyl carbamate;1-[(1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]ethanone?
The IUPAC name of (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;carbon dioxide;ethyl carbamate;1-[(1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]ethanone (CID 158180527) is (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;carbon dioxide;ethyl carbamate;1-[(1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]ethanone.
What is the SMILES notation for (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;carbon dioxide;ethyl carbamate;1-[(1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]ethanone?
The canonical SMILES for (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;carbon dioxide;ethyl carbamate;1-[(1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]ethanone is CCOC(N)=O.CCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCCCCCNC(=O)CC[C@H](NC(=S)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc1ccccc1)C(=O)O.CC[C@@]1(OC(=O)OCCSSC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CNC(=O)[C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCCNC(=O)CC[C@H](NC(=S)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc2ccccc2)C(=O)O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3OC)N(C)C3[C@]45CCN4CC=C[C@](CC)([C@@H]45)[C@@H](O)[C@]3(O)C(C)=O)C2)C1.O=C=O.
What is the InChIKey of (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;carbon dioxide;ethyl carbamate;1-[(1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]ethanone?
The InChIKey is FYNKSOUPYAAIHN-WHOREJMOSA-N. The full InChI is InChI=1S/C77H95N9O22S3.C56H81N7O16S3.C43H56N4O5.C3H7NO2.CO2/c1-2-77(54-40-60-68-51(37-49-25-18-19-26-56(49)82-68)43-86(60)71(98)53(54)44-106-74(77)103)108-76(104)105-33-34-110-111-45-52(72(99)100)39-62(89)59(41-67(94)95)83-70(97)55(78)42-80-69(96)50(35-47-21-13-11-14-22-47)38-61(88)58(36-48-23-15-12-16-24-48)81-64(91)27-17-9-7-5-3-4-6-8-10-20-32-79-63(90)29-28-57(73(101)102)84-75(109)85-65(107-46-87)30-31-66(92)93;1-2-81-82-35-40(54(75)76)32-46(66)44(33-51(71)72)61-53(74)41(57)34-59-52(73)39(29-37-19-13-11-14-20-37)31-45(65)43(30-38-21-15-12-16-22-38)60-48(68)23-17-9-7-5-3-4-6-8-10-18-28-58-47(67)25-24-42(55(77)78)62-56(80)63-49(79-36-64)26-27-50(69)70;1-7-40(50)23-27-22-39(4,35-29(14-18-46(24-27)25-40)28-12-9-10-13-32(28)44-35)31-20-30-33(21-34(31)52-6)45(5)37-42(30)16-19-47-17-11-15-41(8-2,36(42)47)38(49)43(37,51)26(3)48;1-2-6-3(4)5;2-1-3/h11-16,18-19,21-26,37,40,46,50,52,55,57-59,65H,2-10,17,20,27-36,38-39,41-45,78H2,1H3,(H,79,90)(H,80,96)(H,81,91)(H,83,97)(H,92,93)(H,94,95)(H,99,100)(H,101,102)(H2,84,85,109);11-16,19-22,36,39-44,49H,2-10,17-18,23-35,57H2,1H3,(H,58,67)(H,59,73)(H,60,68)(H,61,74)(H,69,70)(H,71,72)(H,75,76)(H,77,78)(H2,62,63,80);9-13,15,20-21,27,36-38,44,49-51H,7-8,14,16-19,22-25H2,1-6H3;2H2,1H3,(H2,4,5);/t50-,52+,55+,57+,58+,59+,65-,77+;39-,40+,41+,42+,43+,44+,49-;27?,36-,37?,38-,39-,40+,41-,42-,43+;;/m111../s1.
What are the key properties of (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;carbon dioxide;ethyl carbamate;1-[(1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]ethanone?
(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;carbon dioxide;ethyl carbamate;1-[(1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]ethanone has a molecular weight of 3641.39 g/mol, XLogP of 15.37, 104 rotatable bonds, 27 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxycarbonyloxy]ethyldisulfanyl]methyl]-4-oxoheptanedioic acid;(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid;carbon dioxide;ethyl carbamate;1-[(1R,10S,11R,12R,19S)-12-ethyl-4-[(13R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-10-yl]ethanone is sourced from PubChem (CID 158180527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).