[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

C60H68N6O17 — CID 45115032

IUPAC[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
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCc2ccc(NC(=O)OCc3ccc(NC(=O)[C@H](CCCCN)[C@@H](Cc4ccccc4)NC(=O)[C@H](C)N)cc3)cc2)[C@H](O)[C@H](C)O1
InChIInChI=1S/C60H68N6O17/c1-31(62)56(74)65-41(24-33-10-5-4-6-11-33)38(12-7-8-23-61)57(75)63-36-19-15-34(16-20-36)29-80-58(76)64-37-21-17-35(18-22-37)30-81-59(77)66-42-25-46(82-32(2)51(42)69)83-44-27-60(78,45(68)28-67)26-40-48(44)55(73)50-49(53(40)71)52(70)39-13-9-14-43(79-3)47(39)54(50)72/h4-6,9-11,13-22,31-32,38,41-42,44,46,51,67,69,71,73,78H,7-8,12,23-30,61-62H2,1-3H3,(H,63,75)(H,64,76)(H,65,74)(H,66,77)/t31-,32-,38+,41+,42-,44-,46-,51+,60-/m0/s1
InChIKeyOSARPXMVDDXXJT-SFCVOMSBSA-N
MW1145.23 g/mol
LogP4.48
Rot. Bonds22

About [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

[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 (PubChem CID 45115032) has the molecular formula C60H68N6O17 and a molecular weight of 1145.23 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID45115032
Molecular FormulaC60H68N6O17
Molecular Weight1145.23 g/mol
Exact Mass1144.46
IUPAC Name[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
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCc2ccc(NC(=O)OCc3ccc(NC(=O)[C@H](CCCCN)[C@@H](Cc4ccccc4)NC(=O)[C@H](C)N)cc3)cc2)[C@H](O)[C@H](C)O1
InChIInChI=1S/C60H68N6O17/c1-31(62)56(74)65-41(24-33-10-5-4-6-11-33)38(12-7-8-23-61)57(75)63-36-19-15-34(16-20-36)29-80-58(76)64-37-21-17-35(18-22-37)30-81-59(77)66-42-25-46(82-32(2)51(42)69)83-44-27-60(78,45(68)28-67)26-40-48(44)55(73)50-49(53(40)71)52(70)39-13-9-14-43(79-3)47(39)54(50)72/h4-6,9-11,13-22,31-32,38,41-42,44,46,51,67,69,71,73,78H,7-8,12,23-30,61-62H2,1-3H3,(H,63,75)(H,64,76)(H,65,74)(H,66,77)/t31-,32-,38+,41+,42-,44-,46-,51+,60-/m0/s1
InChIKeyOSARPXMVDDXXJT-SFCVOMSBSA-N
XLogP4.48
TPSA366.95 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.23
LogP ≤ 54.48
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

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'}

Analyze [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 with MolForge

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Related Compounds

[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-[[(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
[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-aminophenyl)methyl N-[(2S,3S,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 67476625
[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
[(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
(2R)-N-[(2S,3S,4R,6R)-6-[[(1R,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]-2,6-diaminohexanamide
CID 99657971
(2R)-N-[(2R,3S,4R,6R)-6-[[(1R,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]-6-amino-2-[[(2R)-2,4-diaminobutanoyl]amino]hexanamide
CID 99657975
[4-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]phenyl]methyl N-[3-hydroxy-2-methyl-6-[[(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;[4-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 159328846
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[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]-3-phenylpropanamide
CID 11803715
[4-[[4-amino-2-[2-[2-[[2-(2-methoxyethoxy)acetyl]amino]propanoylamino]propanoylamino]-4-oxobutanoyl]amino]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 130446182
[(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCc2ccc(NC(=O)OCc3ccc(NC(=O)[C@H](CCCCN)[C@@H](Cc4ccccc4)NC(=O)[C@H](C)N)cc3)cc2)[C@H](O)[C@H](C)O1.
What is the InChIKey of [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?
The InChIKey is OSARPXMVDDXXJT-SFCVOMSBSA-N. The full InChI is InChI=1S/C60H68N6O17/c1-31(62)56(74)65-41(24-33-10-5-4-6-11-33)38(12-7-8-23-61)57(75)63-36-19-15-34(16-20-36)29-80-58(76)64-37-21-17-35(18-22-37)30-81-59(77)66-42-25-46(82-32(2)51(42)69)83-44-27-60(78,45(68)28-67)26-40-48(44)55(73)50-49(53(40)71)52(70)39-13-9-14-43(79-3)47(39)54(50)72/h4-6,9-11,13-22,31-32,38,41-42,44,46,51,67,69,71,73,78H,7-8,12,23-30,61-62H2,1-3H3,(H,63,75)(H,64,76)(H,65,74)(H,66,77)/t31-,32-,38+,41+,42-,44-,46-,51+,60-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 1145.23 g/mol, XLogP of 4.48, 22 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 45115032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).