[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

C100H147N31O24S — CID 155353539

IUPAC[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
SMILES[H]/N=C(\N)NCCCC(C)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)NC(CSC1=CC(=O)N(CCCCCC(=O)NC(Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)Nc2ccc(COC(=O)NC3CC([C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)OC(C)C3O)cc2)C1=O)C(N)=O
InChIInChI=1S/C100H147N31O24S/c1-51(19-13-36-115-93(103)104)84(142)123-60(24-14-37-116-94(105)106)86(144)124-61(25-15-38-117-95(107)108)87(145)125-62(26-16-39-118-96(109)110)88(146)126-63(27-17-40-119-97(111)112)89(147)127-64(28-18-41-120-98(113)114)90(148)129-67(83(102)141)50-156-70-45-73(135)131(92(70)150)42-11-5-8-30-72(134)122-66(43-53-20-6-4-7-21-53)91(149)128-59(23-9-10-35-101)85(143)121-55-33-31-54(32-34-55)49-154-99(151)130-65-44-69(155-52(2)78(65)136)57-46-100(152,71(133)48-132)47-58-74(57)81(139)77-76(80(58)138)79(137)56-22-12-29-68(153-3)75(56)82(77)140/h4,6-7,12,20-22,29,31-34,45,51-52,57,59-67,69,78,132,136,138-139,152H,5,8-11,13-19,23-28,30,35-44,46-50,101H2,1-3H3,(H2,102,141)(H,121,143)(H,122,134)(H,123,142)(H,124,144)(H,125,145)(H,126,146)(H,127,147)(H,128,149)(H,129,148)(H,130,151)(H4,103,104,115)(H4,105,106,116)(H4,107,108,117)(H4,109,110,118)(H4,111,112,119)(H4,113,114,120)/t51?,52?,57-,59+,60-,61?,62-,63?,64-,65?,66?,67?,69?,78?,100-/m1/s1
InChIKeyAGJUQYVLSICJQV-VZHWVTDASA-N
MW2199.54 g/mol
LogP-4.53
Rot. Bonds64

About [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

[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 (PubChem CID 155353539) has the molecular formula C100H147N31O24S and a molecular weight of 2199.54 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID155353539
Molecular FormulaC100H147N31O24S
Molecular Weight2199.54 g/mol
Exact Mass2198.10
IUPAC Name[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
SMILES[H]/N=C(\N)NCCCC(C)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)NC(CSC1=CC(=O)N(CCCCCC(=O)NC(Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)Nc2ccc(COC(=O)NC3CC([C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)OC(C)C3O)cc2)C1=O)C(N)=O
InChIInChI=1S/C100H147N31O24S/c1-51(19-13-36-115-93(103)104)84(142)123-60(24-14-37-116-94(105)106)86(144)124-61(25-15-38-117-95(107)108)87(145)125-62(26-16-39-118-96(109)110)88(146)126-63(27-17-40-119-97(111)112)89(147)127-64(28-18-41-120-98(113)114)90(148)129-67(83(102)141)50-156-70-45-73(135)131(92(70)150)42-11-5-8-30-72(134)122-66(43-53-20-6-4-7-21-53)91(149)128-59(23-9-10-35-101)85(143)121-55-33-31-54(32-34-55)49-154-99(151)130-65-44-69(155-52(2)78(65)136)57-46-100(152,71(133)48-132)47-58-74(57)81(139)77-76(80(58)138)79(137)56-22-12-29-68(153-3)75(56)82(77)140/h4,6-7,12,20-22,29,31-34,45,51-52,57,59-67,69,78,132,136,138-139,152H,5,8-11,13-19,23-28,30,35-44,46-50,101H2,1-3H3,(H2,102,141)(H,121,143)(H,122,134)(H,123,142)(H,124,144)(H,125,145)(H,126,146)(H,127,147)(H,128,149)(H,129,148)(H,130,151)(H4,103,104,115)(H4,105,106,116)(H4,107,108,117)(H4,109,110,118)(H4,111,112,119)(H4,113,114,120)/t51?,52?,57-,59+,60-,61?,62-,63?,64-,65?,66?,67?,69?,78?,100-/m1/s1
InChIKeyAGJUQYVLSICJQV-VZHWVTDASA-N
XLogP-4.53
TPSA948.94 Ų
H-Bond Donors35
H-Bond Acceptors32
Rotatable Bonds64
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002199.54
LogP ≤ 5-4.53
H-Bond Donors ≤ 535
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-[[(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 with MolForge

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Launch Full Analysis

Related Compounds

[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
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-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl] 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;dihydrochloride
CID 10328808
(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-[[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]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
CID 101169441
[4-[[4-[[(2R)-6-amino-2-[(1R)-1-[[(2S)-2-aminopropanoyl]amino]-2-phenylethyl]hexanoyl]amino]phenyl]methoxycarbonylamino]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
CID 45115032
[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
[(2R)-1-[[(2S)-1-[[(2S)-6-azaniumyl-1-[2-chloro-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-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]azanium dichloride
CID 10843876
[4-[[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl (3aR,4S,6R,7aS)-4-methyl-6-[[(3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazole-1-carboxylate
CID 24771912
[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (3aS,4S,6R,7aS)-4-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazole-1-carboxylate
CID 58290189
(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-N-[(2R)-1-amino-3-[1-[3-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(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]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]pentanediamide
CID 71664978
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [H]/N=C(\N)NCCCC(C)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)NC(CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)NC(CSC1=CC(=O)N(CCCCCC(=O)NC(Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)Nc2ccc(COC(=O)NC3CC([C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)OC(C)C3O)cc2)C1=O)C(N)=O.
What is the InChIKey of [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?
The InChIKey is AGJUQYVLSICJQV-VZHWVTDASA-N. The full InChI is InChI=1S/C100H147N31O24S/c1-51(19-13-36-115-93(103)104)84(142)123-60(24-14-37-116-94(105)106)86(144)124-61(25-15-38-117-95(107)108)87(145)125-62(26-16-39-118-96(109)110)88(146)126-63(27-17-40-119-97(111)112)89(147)127-64(28-18-41-120-98(113)114)90(148)129-67(83(102)141)50-156-70-45-73(135)131(92(70)150)42-11-5-8-30-72(134)122-66(43-53-20-6-4-7-21-53)91(149)128-59(23-9-10-35-101)85(143)121-55-33-31-54(32-34-55)49-154-99(151)130-65-44-69(155-52(2)78(65)136)57-46-100(152,71(133)48-132)47-58-74(57)81(139)77-76(80(58)138)79(137)56-22-12-29-68(153-3)75(56)82(77)140/h4,6-7,12,20-22,29,31-34,45,51-52,57,59-67,69,78,132,136,138-139,152H,5,8-11,13-19,23-28,30,35-44,46-50,101H2,1-3H3,(H2,102,141)(H,121,143)(H,122,134)(H,123,142)(H,124,144)(H,125,145)(H,126,146)(H,127,147)(H,128,149)(H,129,148)(H,130,151)(H4,103,104,115)(H4,105,106,116)(H4,107,108,117)(H4,109,110,118)(H4,111,112,119)(H4,113,114,120)/t51?,52?,57-,59+,60-,61?,62-,63?,64-,65?,66?,67?,69?,78?,100-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 2199.54 g/mol, XLogP of -4.53, 64 rotatable bonds, 35 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 155353539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).