[4-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-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

C61H74N8O24 — CID 155040407

About [4-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-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-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-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 155040407) has the molecular formula C61H74N8O24 and a molecular weight of 1303.29 g/mol. Its IUPAC name is [4-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-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-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-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: 155040407
• Molecular Formula: C61H74N8O24
• Molecular Weight: 1303.29 g/mol
• Exact Mass: 1302.48
• IUPAC Name: [4-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-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: 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)CCOCCOCCOCCNC(=O)CCN3C(=O)C=CC3=O)cc2)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C61H74N8O24/c1-30(64-44(74)15-18-88-20-22-90-23-21-89-19-16-63-43(73)14-17-69-45(75)12-13-46(69)76)57(82)65-31(2)58(83)67-38(24-42(62)72)59(84)66-34-10-8-33(9-11-34)29-91-60(85)68-37-25-47(92-32(3)52(37)77)93-40-27-61(86,41(71)28-70)26-36-49(40)56(81)51-50(54(36)79)53(78)35-6-5-7-39(87-4)48(35)55(51)80/h5-13,30-32,37-38,40,47,52,70,77,79,81,86H,14-29H2,1-4H3,(H2,62,72)(H,63,73)(H,64,74)(H,65,82)(H,66,84)(H,67,83)(H,68,85)/t30-,31-,32+,37+,38-,40+,47+,52-,61+/m1/s1
• InChIKey: SXLOOJABEROVFE-XBLFFROUSA-N
• XLogP: -1.85
• TPSA: 472.04 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1303.29
LogP ≤ 5	-1.85
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

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)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-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-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-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 155040407) is [4-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-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-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-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-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-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 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)CCOCCOCCOCCNC(=O)CCN3C(=O)C=CC3=O)cc2)[C@H](O)[C@H](C)O1.

What is the InChIKey of [4-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-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 SXLOOJABEROVFE-XBLFFROUSA-N. The full InChI is InChI=1S/C61H74N8O24/c1-30(64-44(74)15-18-88-20-22-90-23-21-89-19-16-63-43(73)14-17-69-45(75)12-13-46(69)76)57(82)65-31(2)58(83)67-38(24-42(62)72)59(84)66-34-10-8-33(9-11-34)29-91-60(85)68-37-25-47(92-32(3)52(37)77)93-40-27-61(86,41(71)28-70)26-36-49(40)56(81)51-50(54(36)79)53(78)35-6-5-7-39(87-4)48(35)55(51)80/h5-13,30-32,37-38,40,47,52,70,77,79,81,86H,14-29H2,1-4H3,(H2,62,72)(H,63,73)(H,64,74)(H,65,82)(H,66,84)(H,67,83)(H,68,85)/t30-,31-,32+,37+,38-,40+,47+,52-,61+/m1/s1.

What are the key properties of [4-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-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-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-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 1303.29 g/mol, XLogP of -1.85, 32 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[3-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]-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 155040407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).