[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

C50H60N6O20 — CID 130446182

About [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

[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 (PubChem CID 130446182) has the molecular formula C50H60N6O20 and a molecular weight of 1065.05 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 130446182
• Molecular Formula: C50H60N6O20
• Molecular Weight: 1065.05 g/mol
• Exact Mass: 1064.39
• IUPAC Name: [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
• SMILES: COCCOCC(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)Nc1ccc(COC(=O)N[C@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@H]2O)cc1
• InChI: InChI=1S/C50H60N6O20/c1-22(52-35(60)21-73-14-13-71-4)46(66)53-23(2)47(67)55-30(15-34(51)59)48(68)54-26-11-9-25(10-12-26)20-74-49(69)56-29-16-36(75-24(3)41(29)61)76-32-18-50(70,33(58)19-57)17-28-38(32)45(65)40-39(43(28)63)42(62)27-7-6-8-31(72-5)37(27)44(40)64/h6-12,22-24,29-30,32,36,41,57,61,63,65,70H,13-21H2,1-5H3,(H2,51,59)(H,52,60)(H,53,66)(H,54,68)(H,55,67)(H,56,69)/t22?,23?,24-,29-,30?,32-,36-,41+,50-/m0/s1
• InChIKey: SZURUKDBTBKABX-PIRPSWAFSA-N
• XLogP: -1.06
• TPSA: 396.33 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.05
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	11
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'}

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is COCCOCC(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(N)=O)C(=O)Nc1ccc(COC(=O)N[C@H]2C[C@H](O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)O[C@@H](C)[C@H]2O)cc1.

What is the InChIKey of [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?

The InChIKey is SZURUKDBTBKABX-PIRPSWAFSA-N. The full InChI is InChI=1S/C50H60N6O20/c1-22(52-35(60)21-73-14-13-71-4)46(66)53-23(2)47(67)55-30(15-34(51)59)48(68)54-26-11-9-25(10-12-26)20-74-49(69)56-29-16-36(75-24(3)41(29)61)76-32-18-50(70,33(58)19-57)17-28-38(32)45(65)40-39(43(28)63)42(62)27-7-6-8-31(72-5)37(27)44(40)64/h6-12,22-24,29-30,32,36,41,57,61,63,65,70H,13-21H2,1-5H3,(H2,51,59)(H,52,60)(H,53,66)(H,54,68)(H,55,67)(H,56,69)/t22?,23?,24-,29-,30?,32-,36-,41+,50-/m0/s1.

What are the key properties of [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?

[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 has a molecular weight of 1065.05 g/mol, XLogP of -1.06, 22 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 130446182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).