2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl N-[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13R)-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]carbamate

C62H90N10O10S2 — CID 159928040

IUPAC2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl N-[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13R)-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]carbamate
SMILESCCC1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3OC)N(C)[C@H]3[C@](O)(C(=O)NNC(=O)OCCSSCCCC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)[C@@H](C)CCCN=C(N)N)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIInChI=1S/C62H90N10O10S2/c1-9-59(79)34-40-33-58(6,50-42(20-25-71(35-40)36-59)41-17-11-12-18-45(41)67-50)44-31-43-46(32-49(44)81-8)70(7)53-61(43)22-26-72-24-15-21-60(10-2,52(61)72)54(76)62(53,80)55(77)68-69-57(78)82-27-29-84-83-28-14-19-47(73)39(5)66-51(75)38(4)30-48(74)37(3)16-13-23-65-56(63)64/h11-12,15,17-18,21,31-32,37-40,52-54,67,76,79-80H,9-10,13-14,16,19-20,22-30,33-36H2,1-8H3,(H,66,75)(H,68,77)(H,69,78)(H4,63,64,65)/t37-,38+,39-,40?,52-,53+,54+,58+,59?,60+,61+,62+/m0/s1
InChIKeyZFXLHLFIPPBWMT-MLJLFNQOSA-N
MW1199.60 g/mol
LogP5.37
Rot. Bonds23

About 2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl N-[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13R)-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]carbamate

2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl N-[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13R)-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]carbamate (PubChem CID 159928040) has the molecular formula C62H90N10O10S2 and a molecular weight of 1199.60 g/mol. Its IUPAC name is 2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl N-[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13R)-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]carbamate.

Molecular Properties

Compound Name2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl N-[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13R)-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]carbamate
PubChem CID159928040
Molecular FormulaC62H90N10O10S2
Molecular Weight1199.60 g/mol
Exact Mass1198.63
IUPAC Name2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl N-[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13R)-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]carbamate
SMILESCCC1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3OC)N(C)[C@H]3[C@](O)(C(=O)NNC(=O)OCCSSCCCC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)[C@@H](C)CCCN=C(N)N)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIInChI=1S/C62H90N10O10S2/c1-9-59(79)34-40-33-58(6,50-42(20-25-71(35-40)36-59)41-17-11-12-18-45(41)67-50)44-31-43-46(32-49(44)81-8)70(7)53-61(43)22-26-72-24-15-21-60(10-2,52(61)72)54(76)62(53,80)55(77)68-69-57(78)82-27-29-84-83-28-14-19-47(73)39(5)66-51(75)38(4)30-48(74)37(3)16-13-23-65-56(63)64/h11-12,15,17-18,21,31-32,37-40,52-54,67,76,79-80H,9-10,13-14,16,19-20,22-30,33-36H2,1-8H3,(H,66,75)(H,68,77)(H,69,78)(H4,63,64,65)/t37-,38+,39-,40?,52-,53+,54+,58+,59?,60+,61+,62+/m0/s1
InChIKeyZFXLHLFIPPBWMT-MLJLFNQOSA-N
XLogP5.37
TPSA290.50 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001199.60
LogP ≤ 55.37
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl N-[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13R)-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]carbamate with MolForge

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Related Compounds

(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
[(13S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-[[2-[[3-[2-[[(2R,5S)-5-[[(2R)-6-(ethyldisulfanyl)-2-methyl-4-oxohexanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethylamino]-3-oxopropyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-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-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate
CID 123563728
[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[3-[2-[[(2R,5S)-5-[[(2S)-5-(diaminomethylideneamino)-2-ethylpentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]ethyldisulfanyl]butan-2-yloxycarbonylamino]carbamoyl]-12-ethyl-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-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate
CID 157209598
[(13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-[[(5S)-5-[[(2R)-2-methylbutanoyl]amino]-4-oxohexyl]disulfanyl]ethoxycarbonylamino]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate
CID 161290419
butyl N-[2-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R)-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]carbamate
CID 160688387
methyl (13S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-[[2-(pyridin-2-yldisulfanyl)ethoxycarbonylamino]carbamoyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
CID 59818977
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(6R)-7-[[(4S,7R)-1-(diaminomethylideneamino)-7-methyl-5,8-dioxo-8-[[(2S)-3-oxobutan-2-yl]amino]octan-4-yl]amino]-6-methyl-4,7-dioxoheptyl]benzamide;[(13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[[2-(butyldisulfanyl)ethoxycarbonylamino]carbamoyl]-12-ethyl-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-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]methyl formate;pentakis(carbon dioxide)
CID 176543407
(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
(2R,5S,6R,7S,8R)-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]-5-[[(2S,3R,4S,5R)-2-ethyl-3,4,5,6-tetrahydroxyhexanoyl]amino]-6,7,8,9-tetrahydroxy-4-oxononanoic acid
CID 158069224
(4S)-5-[[(2R,3R,4S,5R)-1-[[(1R)-1-carboxy-2-[2-[[[(1R,9R,10R,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]-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]amino]-5-oxo-4-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-methylhexanoyl]amino]pentanoic acid
CID 173476868
(3R)-3-acetamido-4-[[3-carboxy-1-[[(1S)-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]-4-oxobutanoic acid;(3R)-3-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)pentan-2-yl]amino]-4-oxobutanoic acid
CID 158589836
methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]-12-ethyl-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-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
CID 90668778

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl N-[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13R)-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]carbamate?
The IUPAC name of 2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl N-[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13R)-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]carbamate (CID 159928040) is 2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl N-[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13R)-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]carbamate.
What is the SMILES notation for 2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl N-[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13R)-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]carbamate?
The canonical SMILES for 2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl N-[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13R)-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]carbamate is CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3OC)N(C)[C@H]3[C@](O)(C(=O)NNC(=O)OCCSSCCCC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)[C@@H](C)CCCN=C(N)N)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.
What is the InChIKey of 2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl N-[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13R)-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]carbamate?
The InChIKey is ZFXLHLFIPPBWMT-MLJLFNQOSA-N. The full InChI is InChI=1S/C62H90N10O10S2/c1-9-59(79)34-40-33-58(6,50-42(20-25-71(35-40)36-59)41-17-11-12-18-45(41)67-50)44-31-43-46(32-49(44)81-8)70(7)53-61(43)22-26-72-24-15-21-60(10-2,52(61)72)54(76)62(53,80)55(77)68-69-57(78)82-27-29-84-83-28-14-19-47(73)39(5)66-51(75)38(4)30-48(74)37(3)16-13-23-65-56(63)64/h11-12,15,17-18,21,31-32,37-40,52-54,67,76,79-80H,9-10,13-14,16,19-20,22-30,33-36H2,1-8H3,(H,66,75)(H,68,77)(H,69,78)(H4,63,64,65)/t37-,38+,39-,40?,52-,53+,54+,58+,59?,60+,61+,62+/m0/s1.
What are the key properties of 2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl N-[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13R)-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]carbamate?
2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl N-[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13R)-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]carbamate has a molecular weight of 1199.60 g/mol, XLogP of 5.37, 23 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2,5-dimethyl-4-oxooctanoyl]amino]-4-oxohexyl]disulfanyl]ethyl N-[[(1R,9R,10R,11R,12R,19R)-12-ethyl-4-[(13R)-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]carbamate is sourced from PubChem (CID 159928040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).