[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetate

C109H151N21O31S2 — CID 25232763

IUPAC[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetate
SMILESCCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CNC(=O)CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCN1CCN(CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC)C(=O)N[C@@H](CS)C(=O)N[C@H](C(N)=O)[C@@H](C)O)CC1
InChIInChI=1S/C109H151N21O31S2/c1-5-73-75-54-72(133)24-25-81(75)120-98-76(73)58-130-88(98)55-78-77(107(130)150)60-160-108(151)109(78,7-3)161-96(141)57-118-90(135)27-26-89(134)113-30-39-152-43-48-157-62-93(138)115-32-41-154-45-50-159-64-95(140)116-33-42-155-46-49-158-63-94(139)114-31-40-153-44-47-156-61-92(137)112-29-34-128-35-37-129(38-36-128)59-91(136)119-83(51-68-15-9-8-10-16-68)102(145)126-86(65-162)105(148)123-84(52-69-20-22-71(132)23-21-69)103(146)124-85(53-70-56-117-80-18-12-11-17-74(70)80)104(147)122-82(19-13-14-28-110)101(144)121-79(6-2)100(143)125-87(66-163)106(149)127-97(67(4)131)99(111)142/h8-12,15-18,20-25,54-56,67,79,82-87,97,117,131-133,162-163H,5-7,13-14,19,26-53,57-66,110H2,1-4H3,(H2,111,142)(H,112,137)(H,113,134)(H,114,139)(H,115,138)(H,116,140)(H,118,135)(H,119,136)(H,121,144)(H,122,147)(H,123,148)(H,124,146)(H,125,143)(H,126,145)(H,127,149)/t67-,79+,82+,83-,84+,85-,86+,87+,97+,109+/m1/s1
InChIKeyZZXVKDSLNGTLGZ-YEGINMGOSA-N
MW2315.66 g/mol
LogP-3.82
Rot. Bonds75

About [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetate

[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetate (PubChem CID 25232763) has the molecular formula C109H151N21O31S2 and a molecular weight of 2315.66 g/mol. Its IUPAC name is [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetate.

Molecular Properties

Compound Name[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetate
PubChem CID25232763
Molecular FormulaC109H151N21O31S2
Molecular Weight2315.66 g/mol
Exact Mass2314.03
IUPAC Name[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetate
SMILESCCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CNC(=O)CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCN1CCN(CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC)C(=O)N[C@@H](CS)C(=O)N[C@H](C(N)=O)[C@@H](C)O)CC1
InChIInChI=1S/C109H151N21O31S2/c1-5-73-75-54-72(133)24-25-81(75)120-98-76(73)58-130-88(98)55-78-77(107(130)150)60-160-108(151)109(78,7-3)161-96(141)57-118-90(135)27-26-89(134)113-30-39-152-43-48-157-62-93(138)115-32-41-154-45-50-159-64-95(140)116-33-42-155-46-49-158-63-94(139)114-31-40-153-44-47-156-61-92(137)112-29-34-128-35-37-129(38-36-128)59-91(136)119-83(51-68-15-9-8-10-16-68)102(145)126-86(65-162)105(148)123-84(52-69-20-22-71(132)23-21-69)103(146)124-85(53-70-56-117-80-18-12-11-17-74(70)80)104(147)122-82(19-13-14-28-110)101(144)121-79(6-2)100(143)125-87(66-163)106(149)127-97(67(4)131)99(111)142/h8-12,15-18,20-25,54-56,67,79,82-87,97,117,131-133,162-163H,5-7,13-14,19,26-53,57-66,110H2,1-4H3,(H2,111,142)(H,112,137)(H,113,134)(H,114,139)(H,115,138)(H,116,140)(H,118,135)(H,119,136)(H,121,144)(H,122,147)(H,123,148)(H,124,146)(H,125,143)(H,126,145)(H,127,149)/t67-,79+,82+,83-,84+,85-,86+,87+,97+,109+/m1/s1
InChIKeyZZXVKDSLNGTLGZ-YEGINMGOSA-N
XLogP-3.82
TPSA720.80 Ų
H-Bond Donors22
H-Bond Acceptors38
Rotatable Bonds75
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002315.66
LogP ≤ 5-3.82
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetate 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

[(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] 2-[[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-6-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]acetate
CID 25232570
[4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate;bis(2,2-dichloroacetic acid)
CID 170795503
[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[[2-[2-[2-[2-[2-[[2-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]butoxy]ethoxy]acetyl]amino]acetate
CID 59853861
[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 4-oxo-4-[(3-oxo-1-phenylbutan-2-yl)amino]butanoate
CID 118593585
[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 5-[2-[1-[2-[2-[[2-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxy]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]butan-2-yloxy]ethoxy]-4-oxopentanoate
CID 58387798
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[4-(1-adamantylamino)butanoylamino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-N-[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
CID 11309363
[2-[[6-amino-2-[[2-[2-[(1-ethoxy-2-methylpropan-2-yl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutyl] (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) carbonate
CID 130439391
[4-[[6-amino-2-[[2-[2-(1-ethoxypropan-2-ylamino)-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl (10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) carbonate
CID 138631075
[(19S)-10,19-diethyl-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] (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate
CID 15390870
[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[(4-methylphenyl)methoxycarbonylamino]acetate
CID 59758183
(2S)-5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-[1-[2-[2-[2-[2-[2-[2-[[2-[2-[[(2S)-5-(carbamoylamino)-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]propanoyl]amino]-6-oxohexyl]amino]-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 155033385
(3S)-3-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 155535729

Frequently Asked Questions

What is the IUPAC name of [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetate?
The IUPAC name of [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetate (CID 25232763) is [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetate.
What is the SMILES notation for [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetate?
The canonical SMILES for [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetate is CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CNC(=O)CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCN1CCN(CC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC)C(=O)N[C@@H](CS)C(=O)N[C@H](C(N)=O)[C@@H](C)O)CC1.
What is the InChIKey of [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetate?
The InChIKey is ZZXVKDSLNGTLGZ-YEGINMGOSA-N. The full InChI is InChI=1S/C109H151N21O31S2/c1-5-73-75-54-72(133)24-25-81(75)120-98-76(73)58-130-88(98)55-78-77(107(130)150)60-160-108(151)109(78,7-3)161-96(141)57-118-90(135)27-26-89(134)113-30-39-152-43-48-157-62-93(138)115-32-41-154-45-50-159-64-95(140)116-33-42-155-46-49-158-63-94(139)114-31-40-153-44-47-156-61-92(137)112-29-34-128-35-37-129(38-36-128)59-91(136)119-83(51-68-15-9-8-10-16-68)102(145)126-86(65-162)105(148)123-84(52-69-20-22-71(132)23-21-69)103(146)124-85(53-70-56-117-80-18-12-11-17-74(70)80)104(147)122-82(19-13-14-28-110)101(144)121-79(6-2)100(143)125-87(66-163)106(149)127-97(67(4)131)99(111)142/h8-12,15-18,20-25,54-56,67,79,82-87,97,117,131-133,162-163H,5-7,13-14,19,26-53,57-66,110H2,1-4H3,(H2,111,142)(H,112,137)(H,113,134)(H,114,139)(H,115,138)(H,116,140)(H,118,135)(H,119,136)(H,121,144)(H,122,147)(H,123,148)(H,124,146)(H,125,143)(H,126,145)(H,127,149)/t67-,79+,82+,83-,84+,85-,86+,87+,97+,109+/m1/s1.
What are the key properties of [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetate?
[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetate has a molecular weight of 2315.66 g/mol, XLogP of -3.82, 75 rotatable bonds, 22 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 2-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]acetate is sourced from PubChem (CID 25232763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).