[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

C80H84N6O19 — CID 20643482

About [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

[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 (PubChem CID 20643482) has the molecular formula C80H84N6O19 and a molecular weight of 1433.57 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 20643482
• Molecular Formula: C80H84N6O19
• Molecular Weight: 1433.57 g/mol
• Exact Mass: 1432.58
• IUPAC Name: [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
• SMILES: COc1ccc(C(NCCCCC(NC(=O)C(Cc2ccccc2)NC(=O)CCCCCN2C(=O)C=CC2=O)C(=O)Nc2ccc(COC(=O)NC3CC(OC4CC(O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)OC(C)C3O)cc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C80H84N6O19/c1-47-71(92)58(42-66(104-47)105-61-44-79(100,62(88)45-87)43-56-68(61)75(96)70-69(73(56)94)72(93)55-25-18-27-60(102-3)67(55)74(70)95)85-78(99)103-46-49-29-33-53(34-30-49)82-76(97)57(84-77(98)59(41-48-19-8-4-9-20-48)83-63(89)28-14-7-17-40-86-64(90)37-38-65(86)91)26-15-16-39-81-80(50-21-10-5-11-22-50,51-23-12-6-13-24-51)52-31-35-54(101-2)36-32-52/h4-6,8-13,18-25,27,29-38,47,57-59,61,66,71,81,87,92,94,96,100H,7,14-17,26,28,39-46H2,1-3H3,(H,82,97)(H,83,89)(H,84,98)(H,85,99)
• InChIKey: JMCFYZOTFBYNLK-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 364.32 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1433.57
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is COc1ccc(C(NCCCCC(NC(=O)C(Cc2ccccc2)NC(=O)CCCCCN2C(=O)C=CC2=O)C(=O)Nc2ccc(COC(=O)NC3CC(OC4CC(O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)OC(C)C3O)cc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [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?

The InChIKey is JMCFYZOTFBYNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H84N6O19/c1-47-71(92)58(42-66(104-47)105-61-44-79(100,62(88)45-87)43-56-68(61)75(96)70-69(73(56)94)72(93)55-25-18-27-60(102-3)67(55)74(70)95)85-78(99)103-46-49-29-33-53(34-30-49)82-76(97)57(84-77(98)59(41-48-19-8-4-9-20-48)83-63(89)28-14-7-17-40-86-64(90)37-38-65(86)91)26-15-16-39-81-80(50-21-10-5-11-22-50,51-23-12-6-13-24-51)52-31-35-54(101-2)36-32-52/h4-6,8-13,18-25,27,29-38,47,57-59,61,66,71,81,87,92,94,96,100H,7,14-17,26,28,39-46H2,1-3H3,(H,82,97)(H,83,89)(H,84,98)(H,85,99).

What are the key properties of [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?

[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 has a molecular weight of 1433.57 g/mol, XLogP of 7.37, 31 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 20643482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).