2-[2-[[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]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-methyl-5-[(4-methylbenzoyl)amino]phenyl]-N-(4-phenylpyrimidin-2-yl)carbamate

C58H57N5O16S2 — CID 167092399

IUPAC2-[2-[[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]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-methyl-5-[(4-methylbenzoyl)amino]phenyl]-N-(4-phenylpyrimidin-2-yl)carbamate
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC(=O)OCCSSCCOC(=O)N(c2nccc(-c3ccccc3)n2)c2cc(NC(=O)c3ccc(C)cc3)ccc2C)C(O)C(C)O1
InChIInChI=1S/C58H57N5O16S2/c1-30-13-16-34(17-14-30)54(71)60-35-18-15-31(2)40(25-35)63(55-59-20-19-38(61-55)33-9-6-5-7-10-33)57(73)77-22-24-81-80-23-21-76-56(72)62-39-26-44(78-32(3)49(39)66)79-42-28-58(74,43(65)29-64)27-37-46(42)53(70)48-47(51(37)68)50(67)36-11-8-12-41(75-4)45(36)52(48)69/h5-20,25,32,39,42,44,49,64,66,68,70,74H,21-24,26-29H2,1-4H3,(H,60,71)(H,62,72)/t32?,39?,42-,44?,49?,58-/m0/s1
InChIKeyCUOIYMMCPQHQNM-XRIZWCARSA-N
MW1144.25 g/mol
LogP7.45
Rot. Bonds18

About 2-[2-[[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]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-methyl-5-[(4-methylbenzoyl)amino]phenyl]-N-(4-phenylpyrimidin-2-yl)carbamate

2-[2-[[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]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-methyl-5-[(4-methylbenzoyl)amino]phenyl]-N-(4-phenylpyrimidin-2-yl)carbamate (PubChem CID 167092399) has the molecular formula C58H57N5O16S2 and a molecular weight of 1144.25 g/mol. Its IUPAC name is 2-[2-[[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]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-methyl-5-[(4-methylbenzoyl)amino]phenyl]-N-(4-phenylpyrimidin-2-yl)carbamate.

Molecular Properties

Compound Name2-[2-[[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]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-methyl-5-[(4-methylbenzoyl)amino]phenyl]-N-(4-phenylpyrimidin-2-yl)carbamate
PubChem CID167092399
Molecular FormulaC58H57N5O16S2
Molecular Weight1144.25 g/mol
Exact Mass1143.32
IUPAC Name2-[2-[[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]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-methyl-5-[(4-methylbenzoyl)amino]phenyl]-N-(4-phenylpyrimidin-2-yl)carbamate
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC(=O)OCCSSCCOC(=O)N(c2nccc(-c3ccccc3)n2)c2cc(NC(=O)c3ccc(C)cc3)ccc2C)C(O)C(C)O1
InChIInChI=1S/C58H57N5O16S2/c1-30-13-16-34(17-14-30)54(71)60-35-18-15-31(2)40(25-35)63(55-59-20-19-38(61-55)33-9-6-5-7-10-33)57(73)77-22-24-81-80-23-21-76-56(72)62-39-26-44(78-32(3)49(39)66)79-42-28-58(74,43(65)29-64)27-37-46(42)53(70)48-47(51(37)68)50(67)36-11-8-12-41(75-4)45(36)52(48)69/h5-20,25,32,39,42,44,49,64,66,68,70,74H,21-24,26-29H2,1-4H3,(H,60,71)(H,62,72)/t32?,39?,42-,44?,49?,58-/m0/s1
InChIKeyCUOIYMMCPQHQNM-XRIZWCARSA-N
XLogP7.45
TPSA302.80 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001144.25
LogP ≤ 57.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[2-[[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]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-methyl-5-[(4-methylbenzoyl)amino]phenyl]-N-(4-phenylpyrimidin-2-yl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[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]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-methyl-5-[(4-methylbenzoyl)amino]phenyl]-N-(4-phenylpyrimidin-2-yl)carbamate?
The IUPAC name of 2-[2-[[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]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-methyl-5-[(4-methylbenzoyl)amino]phenyl]-N-(4-phenylpyrimidin-2-yl)carbamate (CID 167092399) is 2-[2-[[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]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-methyl-5-[(4-methylbenzoyl)amino]phenyl]-N-(4-phenylpyrimidin-2-yl)carbamate.
What is the SMILES notation for 2-[2-[[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]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-methyl-5-[(4-methylbenzoyl)amino]phenyl]-N-(4-phenylpyrimidin-2-yl)carbamate?
The canonical SMILES for 2-[2-[[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]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-methyl-5-[(4-methylbenzoyl)amino]phenyl]-N-(4-phenylpyrimidin-2-yl)carbamate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC(=O)OCCSSCCOC(=O)N(c2nccc(-c3ccccc3)n2)c2cc(NC(=O)c3ccc(C)cc3)ccc2C)C(O)C(C)O1.
What is the InChIKey of 2-[2-[[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]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-methyl-5-[(4-methylbenzoyl)amino]phenyl]-N-(4-phenylpyrimidin-2-yl)carbamate?
The InChIKey is CUOIYMMCPQHQNM-XRIZWCARSA-N. The full InChI is InChI=1S/C58H57N5O16S2/c1-30-13-16-34(17-14-30)54(71)60-35-18-15-31(2)40(25-35)63(55-59-20-19-38(61-55)33-9-6-5-7-10-33)57(73)77-22-24-81-80-23-21-76-56(72)62-39-26-44(78-32(3)49(39)66)79-42-28-58(74,43(65)29-64)27-37-46(42)53(70)48-47(51(37)68)50(67)36-11-8-12-41(75-4)45(36)52(48)69/h5-20,25,32,39,42,44,49,64,66,68,70,74H,21-24,26-29H2,1-4H3,(H,60,71)(H,62,72)/t32?,39?,42-,44?,49?,58-/m0/s1.
What are the key properties of 2-[2-[[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]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-methyl-5-[(4-methylbenzoyl)amino]phenyl]-N-(4-phenylpyrimidin-2-yl)carbamate?
2-[2-[[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]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-methyl-5-[(4-methylbenzoyl)amino]phenyl]-N-(4-phenylpyrimidin-2-yl)carbamate has a molecular weight of 1144.25 g/mol, XLogP of 7.45, 18 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[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]carbamoyloxy]ethyldisulfanyl]ethyl N-[2-methyl-5-[(4-methylbenzoyl)amino]phenyl]-N-(4-phenylpyrimidin-2-yl)carbamate is sourced from PubChem (CID 167092399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).