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

C59H68N8O23 — CID 155040021

About 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

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 (PubChem CID 155040021) has the molecular formula C59H68N8O23 and a molecular weight of 1257.23 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155040021
• Molecular Formula: C59H68N8O23
• Molecular Weight: 1257.23 g/mol
• Exact Mass: 1256.44
• IUPAC Name: 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
• SMILES: 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)[C@@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)C(CC(=O)O)NC(=O)CCCCCN3C(=O)C=CC3=O)cc2)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C59H68N8O23/c1-26(62-56(83)35(20-43(74)75)64-40(71)11-6-5-7-18-67-41(72)16-17-42(67)73)54(81)61-27(2)55(82)65-34(19-39(60)70)57(84)63-30-14-12-29(13-15-30)25-88-58(85)66-33-21-44(89-28(3)49(33)76)90-37-23-59(86,38(69)24-68)22-32-46(37)53(80)48-47(51(32)78)50(77)31-9-8-10-36(87-4)45(31)52(48)79/h8-10,12-17,26-28,33-35,37,44,49,68,76,78,80,86H,5-7,11,18-25H2,1-4H3,(H2,60,70)(H,61,81)(H,62,83)(H,63,84)(H,64,71)(H,65,82)(H,66,85)(H,74,75)/t26-,27-,28+,33+,34-,35?,37+,44+,49-,59+/m1/s1
• InChIKey: ZIGMMOZIXBDMKZ-ZAWJIUQSSA-N
• XLogP: -1.28
• TPSA: 481.65 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1257.23
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 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)[C@@H](CC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)C(CC(=O)O)NC(=O)CCCCCN3C(=O)C=CC3=O)cc2)[C@H](O)[C@H](C)O1.

What is the InChIKey of 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?

The InChIKey is ZIGMMOZIXBDMKZ-ZAWJIUQSSA-N. The full InChI is InChI=1S/C59H68N8O23/c1-26(62-56(83)35(20-43(74)75)64-40(71)11-6-5-7-18-67-41(72)16-17-42(67)73)54(81)61-27(2)55(82)65-34(19-39(60)70)57(84)63-30-14-12-29(13-15-30)25-88-58(85)66-33-21-44(89-28(3)49(33)76)90-37-23-59(86,38(69)24-68)22-32-46(37)53(80)48-47(51(32)78)50(77)31-9-8-10-36(87-4)45(31)52(48)79/h8-10,12-17,26-28,33-35,37,44,49,68,76,78,80,86H,5-7,11,18-25H2,1-4H3,(H2,60,70)(H,61,81)(H,62,83)(H,63,84)(H,64,71)(H,65,82)(H,66,85)(H,74,75)/t26-,27-,28+,33+,34-,35?,37+,44+,49-,59+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 1257.23 g/mol, XLogP of -1.28, 27 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155040021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).