[4-[[(2R,5S)-5-[6-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate

C100H152N28O25S — CID 161137746

IUPAC[4-[[(2R,5S)-5-[6-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
SMILES[H]/N=C(\N)NCCC[C@@H](CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C)CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)CC(CSC1CC(=O)N(CCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)NC3C[C@H](OC4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(C)cccc4C6=O)O[C@@H](C)[C@H]3O)cc2)C(C)C)C1=O)C(N)=O
InChIInChI=1S/C100H152N28O25S/c1-50(2)80(69(133)41-57(21-13-37-121-98(114)148)88(144)122-59-29-27-54(28-30-59)48-151-99(149)126-65-43-75(152-53(5)81(65)137)153-70-46-100(150,72(134)47-129)45-61-77(70)85(141)79-78(83(61)139)82(138)60-22-9-17-51(3)76(60)84(79)140)127-73(135)26-7-6-8-38-128-74(136)44-71(91(128)147)154-49-58(86(101)142)42-68(132)64(25-16-36-120-97(112)113)125-90(146)56(20-12-33-117-94(106)107)40-67(131)63(24-15-35-119-96(110)111)124-89(145)55(19-11-32-116-93(104)105)39-66(130)62(23-14-34-118-95(108)109)123-87(143)52(4)18-10-31-115-92(102)103/h9,17,22,27-30,50,52-53,55-58,62-65,70-71,75,80-81,129,137,139,141,150H,6-8,10-16,18-21,23-26,31-49H2,1-5H3,(H2,101,142)(H,122,144)(H,123,143)(H,124,145)(H,125,146)(H,126,149)(H,127,135)(H4,102,103,115)(H4,104,105,116)(H4,106,107,117)(H4,108,109,118)(H4,110,111,119)(H4,112,113,120)(H3,114,121,148)/t52-,53+,55+,56+,57-,58?,62-,63-,64-,65?,70?,71?,75+,80+,81-,100+/m1/s1
InChIKeyRVCNTUZBNSFWDM-MSIWNKCRSA-N
MW2178.55 g/mol
LogP-1.33
Rot. Bonds67

About [4-[[(2R,5S)-5-[6-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate

[4-[[(2R,5S)-5-[6-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate (PubChem CID 161137746) has the molecular formula C100H152N28O25S and a molecular weight of 2178.55 g/mol. Its IUPAC name is [4-[[(2R,5S)-5-[6-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate.

Molecular Properties

Compound Name[4-[[(2R,5S)-5-[6-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
PubChem CID161137746
Molecular FormulaC100H152N28O25S
Molecular Weight2178.55 g/mol
Exact Mass2177.12
IUPAC Name[4-[[(2R,5S)-5-[6-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
SMILES[H]/N=C(\N)NCCC[C@@H](CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C)CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)CC(CSC1CC(=O)N(CCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)NC3C[C@H](OC4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(C)cccc4C6=O)O[C@@H](C)[C@H]3O)cc2)C(C)C)C1=O)C(N)=O
InChIInChI=1S/C100H152N28O25S/c1-50(2)80(69(133)41-57(21-13-37-121-98(114)148)88(144)122-59-29-27-54(28-30-59)48-151-99(149)126-65-43-75(152-53(5)81(65)137)153-70-46-100(150,72(134)47-129)45-61-77(70)85(141)79-78(83(61)139)82(138)60-22-9-17-51(3)76(60)84(79)140)127-73(135)26-7-6-8-38-128-74(136)44-71(91(128)147)154-49-58(86(101)142)42-68(132)64(25-16-36-120-97(112)113)125-90(146)56(20-12-33-117-94(106)107)40-67(131)63(24-15-35-119-96(110)111)124-89(145)55(19-11-32-116-93(104)105)39-66(130)62(23-14-34-118-95(108)109)123-87(143)52(4)18-10-31-115-92(102)103/h9,17,22,27-30,50,52-53,55-58,62-65,70-71,75,80-81,129,137,139,141,150H,6-8,10-16,18-21,23-26,31-49H2,1-5H3,(H2,101,142)(H,122,144)(H,123,143)(H,124,145)(H,125,146)(H,126,149)(H,127,135)(H4,102,103,115)(H4,104,105,116)(H4,106,107,117)(H4,108,109,118)(H4,110,111,119)(H4,112,113,120)(H3,114,121,148)/t52-,53+,55+,56+,57-,58?,62-,63-,64-,65?,70?,71?,75+,80+,81-,100+/m1/s1
InChIKeyRVCNTUZBNSFWDM-MSIWNKCRSA-N
XLogP-1.33
TPSA929.92 Ų
H-Bond Donors32
H-Bond Acceptors32
Rotatable Bonds67
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002178.55
LogP ≤ 5-1.33
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [4-[[(2R,5S)-5-[6-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

[4-[[(2R,5S)-5-[6-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-4-oxohexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-[(2S,3S,6R)-3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetate
CID 159689582
[4-[[(2R)-2-[(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-oxo-4-phenylbutyl]heptanoyl]amino]phenyl]methyl N-[(2S,3S,4S)-3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
CID 140707330
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate
CID 155468713
(3S)-3-[[2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]acetyl]amino]-8-[[(2R)-3-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-[[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]phenyl]methoxycarbonylamino]-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl]sulfanyl-1-amino-1-oxopropan-2-yl]amino]-7-(hydroxymethyl)-4,8-dioxooctanoic acid
CID 131967683
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-[3,5-di(prop-2-enoyl)-1,3,5-triazinan-1-yl]-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate
CID 146573769
[4-[[(2S)-2-[[(2S)-2-[[2-[3-(3-acetyl-5-prop-2-enoyl-1,3,5-triazinan-1-yl)-3-oxopropyl]sulfanylacetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S,3S,4S,6R)-6-[[(3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate
CID 146573066
4-[[(2R)-1-[[(2R)-1-[[(2R)-4-amino-1-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
CID 155040021
[4-[[(2S)-6-amino-2-[[2-[6-[3-[3-amino-2-[[(2R)-5-carbamimidamido-2-[[5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[[5-carbamimidamido-2-[[(2R)-5-carbamimidamido-2-[(5-carbamimidamido-2-methylpentanoyl)amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrol-1-yl]hexanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl N-[3-hydroxy-2-methyl-6-[(1S,3R)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxan-4-yl]carbamate
CID 155353539
[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoyl]amino]phenyl]methyl N-[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
CID 20643482
[(3S,6R)-6-benzyl-7-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-methyl-4,7-dioxoheptan-3-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate);2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 159566101
[4-[[2-(4-aminobutyl)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]cyclohexyl]methyl N-[(2S,3S,4S)-3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
CID 160804802
[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 131998543

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-5-[6-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate?
The IUPAC name of [4-[[(2R,5S)-5-[6-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate (CID 161137746) is [4-[[(2R,5S)-5-[6-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate.
What is the SMILES notation for [4-[[(2R,5S)-5-[6-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate?
The canonical SMILES for [4-[[(2R,5S)-5-[6-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate is [H]/N=C(\N)NCCC[C@@H](CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C)CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)CC(CSC1CC(=O)N(CCCCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)NC3C[C@H](OC4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(C)cccc4C6=O)O[C@@H](C)[C@H]3O)cc2)C(C)C)C1=O)C(N)=O.
What is the InChIKey of [4-[[(2R,5S)-5-[6-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate?
The InChIKey is RVCNTUZBNSFWDM-MSIWNKCRSA-N. The full InChI is InChI=1S/C100H152N28O25S/c1-50(2)80(69(133)41-57(21-13-37-121-98(114)148)88(144)122-59-29-27-54(28-30-59)48-151-99(149)126-65-43-75(152-53(5)81(65)137)153-70-46-100(150,72(134)47-129)45-61-77(70)85(141)79-78(83(61)139)82(138)60-22-9-17-51(3)76(60)84(79)140)127-73(135)26-7-6-8-38-128-74(136)44-71(91(128)147)154-49-58(86(101)142)42-68(132)64(25-16-36-120-97(112)113)125-90(146)56(20-12-33-117-94(106)107)40-67(131)63(24-15-35-119-96(110)111)124-89(145)55(19-11-32-116-93(104)105)39-66(130)62(23-14-34-118-95(108)109)123-87(143)52(4)18-10-31-115-92(102)103/h9,17,22,27-30,50,52-53,55-58,62-65,70-71,75,80-81,129,137,139,141,150H,6-8,10-16,18-21,23-26,31-49H2,1-5H3,(H2,101,142)(H,122,144)(H,123,143)(H,124,145)(H,125,146)(H,126,149)(H,127,135)(H4,102,103,115)(H4,104,105,116)(H4,106,107,117)(H4,108,109,118)(H4,110,111,119)(H4,112,113,120)(H3,114,121,148)/t52-,53+,55+,56+,57-,58?,62-,63-,64-,65?,70?,71?,75+,80+,81-,100+/m1/s1.
What are the key properties of [4-[[(2R,5S)-5-[6-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate?
[4-[[(2R,5S)-5-[6-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate has a molecular weight of 2178.55 g/mol, XLogP of -1.33, 67 rotatable bonds, 32 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,5S)-5-[6-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2R)-5-carbamimidamido-2-methylpentanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-carbamoyl-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S,3S,6R)-3-hydroxy-2-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methyl-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate is sourced from PubChem (CID 161137746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).