[4-[[(2R,5R)-2-(2-amino-2-oxoethyl)-5-[[(2R)-2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxohexanoyl]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

C65H80N6O25 — CID 159805411

About [4-[[(2R,5R)-2-(2-amino-2-oxoethyl)-5-[[(2R)-2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxohexanoyl]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,5R)-2-(2-amino-2-oxoethyl)-5-[[(2R)-2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxohexanoyl]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 159805411) has the molecular formula C65H80N6O25 and a molecular weight of 1345.37 g/mol. Its IUPAC name is [4-[[(2R,5R)-2-(2-amino-2-oxoethyl)-5-[[(2R)-2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxohexanoyl]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,5R)-2-(2-amino-2-oxoethyl)-5-[[(2R)-2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxohexanoyl]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: 159805411
• Molecular Formula: C65H80N6O25
• Molecular Weight: 1345.37 g/mol
• Exact Mass: 1344.52
• IUPAC Name: [4-[[(2R,5R)-2-(2-amino-2-oxoethyl)-5-[[(2R)-2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxohexanoyl]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)CC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCOCCOCCOCCOCCCC(=O)CCN3C(=O)C=CC3=O)cc2)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C65H80N6O25/c1-34(68-62(85)35(2)67-49(77)17-20-91-22-24-93-26-25-92-23-21-90-19-6-7-40(73)16-18-71-50(78)14-15-51(71)79)44(74)27-38(28-48(66)76)63(86)69-39-12-10-37(11-13-39)33-94-64(87)70-43-29-52(95-36(3)57(43)80)96-46-31-65(88,47(75)32-72)30-42-54(46)61(84)56-55(59(42)82)58(81)41-8-5-9-45(89-4)53(41)60(56)83/h5,8-15,34-36,38,43,46,52,57,72,80,82,84,88H,6-7,16-33H2,1-4H3,(H2,66,76)(H,67,77)(H,68,85)(H,69,86)(H,70,87)/t34-,35-,36+,38-,43+,46+,52+,57-,65+/m1/s1
• InChIKey: CJJBVOOARKSVKL-XKGYAKBLSA-N
• XLogP: 0.49
• TPSA: 457.21 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 37
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1345.37
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

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,5R)-2-(2-amino-2-oxoethyl)-5-[[(2R)-2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxohexanoyl]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,5R)-2-(2-amino-2-oxoethyl)-5-[[(2R)-2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxohexanoyl]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 159805411) is [4-[[(2R,5R)-2-(2-amino-2-oxoethyl)-5-[[(2R)-2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxohexanoyl]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,5R)-2-(2-amino-2-oxoethyl)-5-[[(2R)-2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxohexanoyl]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,5R)-2-(2-amino-2-oxoethyl)-5-[[(2R)-2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxohexanoyl]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)CC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CCOCCOCCOCCOCCCC(=O)CCN3C(=O)C=CC3=O)cc2)[C@H](O)[C@H](C)O1.

What is the InChIKey of [4-[[(2R,5R)-2-(2-amino-2-oxoethyl)-5-[[(2R)-2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxohexanoyl]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 CJJBVOOARKSVKL-XKGYAKBLSA-N. The full InChI is InChI=1S/C65H80N6O25/c1-34(68-62(85)35(2)67-49(77)17-20-91-22-24-93-26-25-92-23-21-90-19-6-7-40(73)16-18-71-50(78)14-15-51(71)79)44(74)27-38(28-48(66)76)63(86)69-39-12-10-37(11-13-39)33-94-64(87)70-43-29-52(95-36(3)57(43)80)96-46-31-65(88,47(75)32-72)30-42-54(46)61(84)56-55(59(42)82)58(81)41-8-5-9-45(89-4)53(41)60(56)83/h5,8-15,34-36,38,43,46,52,57,72,80,82,84,88H,6-7,16-33H2,1-4H3,(H2,66,76)(H,67,77)(H,68,85)(H,69,86)(H,70,87)/t34-,35-,36+,38-,43+,46+,52+,57-,65+/m1/s1.

What are the key properties of [4-[[(2R,5R)-2-(2-amino-2-oxoethyl)-5-[[(2R)-2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxohexanoyl]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,5R)-2-(2-amino-2-oxoethyl)-5-[[(2R)-2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxohexanoyl]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 1345.37 g/mol, XLogP of 0.49, 37 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5R)-2-(2-amino-2-oxoethyl)-5-[[(2R)-2-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoyl]amino]-4-oxohexanoyl]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 159805411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).