[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (3aS,4S,6R,7aS)-4-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazole-1-carboxylate

C54H62N6O16 — CID 58290189

About [4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (3aS,4S,6R,7aS)-4-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazole-1-carboxylate

[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (3aS,4S,6R,7aS)-4-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazole-1-carboxylate (PubChem CID 58290189) has the molecular formula C54H62N6O16 and a molecular weight of 1051.12 g/mol. Its IUPAC name is [4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (3aS,4S,6R,7aS)-4-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazole-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (3aS,4S,6R,7aS)-4-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazole-1-carboxylate
• PubChem CID: 58290189
• Molecular Formula: C54H62N6O16
• Molecular Weight: 1051.12 g/mol
• Exact Mass: 1050.42
• IUPAC Name: [4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (3aS,4S,6R,7aS)-4-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazole-1-carboxylate
• 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]2[C@H](OCN2C(=O)OCc2ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](C)N)cc2)[C@H](C)O1
• InChI: InChI=1S/C54H62N6O16/c1-27(56)50(67)59-35(20-29-10-5-4-6-11-29)52(69)58-34(13-7-8-19-55)51(68)57-31-17-15-30(16-18-31)25-73-53(70)60-26-74-49-28(2)75-40(21-36(49)60)76-38-23-54(71,39(62)24-61)22-33-42(38)48(66)44-43(46(33)64)45(63)32-12-9-14-37(72-3)41(32)47(44)65/h4-6,9-12,14-18,27-28,34-36,38,40,49,61,64,66,71H,7-8,13,19-26,55-56H2,1-3H3,(H,57,68)(H,58,69)(H,59,67)/t27-,28+,34+,35+,36+,38+,40+,49-,54+/m1/s1
• InChIKey: GFVKCENSIGCOHX-OXDPMHNOSA-N
• XLogP: 2.30
• TPSA: 337.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.12
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

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-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (3aS,4S,6R,7aS)-4-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazole-1-carboxylate?

The IUPAC name of [4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (3aS,4S,6R,7aS)-4-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazole-1-carboxylate (CID 58290189) is [4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (3aS,4S,6R,7aS)-4-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazole-1-carboxylate.

What is the SMILES notation for [4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (3aS,4S,6R,7aS)-4-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazole-1-carboxylate?

The canonical SMILES for [4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (3aS,4S,6R,7aS)-4-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazole-1-carboxylate 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]2[C@H](OCN2C(=O)OCc2ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](C)N)cc2)[C@H](C)O1.

What is the InChIKey of [4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (3aS,4S,6R,7aS)-4-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazole-1-carboxylate?

The InChIKey is GFVKCENSIGCOHX-OXDPMHNOSA-N. The full InChI is InChI=1S/C54H62N6O16/c1-27(56)50(67)59-35(20-29-10-5-4-6-11-29)52(69)58-34(13-7-8-19-55)51(68)57-31-17-15-30(16-18-31)25-73-53(70)60-26-74-49-28(2)75-40(21-36(49)60)76-38-23-54(71,39(62)24-61)22-33-42(38)48(66)44-43(46(33)64)45(63)32-12-9-14-37(72-3)41(32)47(44)65/h4-6,9-12,14-18,27-28,34-36,38,40,49,61,64,66,71H,7-8,13,19-26,55-56H2,1-3H3,(H,57,68)(H,58,69)(H,59,67)/t27-,28+,34+,35+,36+,38+,40+,49-,54+/m1/s1.

What are the key properties of [4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (3aS,4S,6R,7aS)-4-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazole-1-carboxylate?

[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (3aS,4S,6R,7aS)-4-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazole-1-carboxylate has a molecular weight of 1051.12 g/mol, XLogP of 2.30, 19 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl (3aS,4S,6R,7aS)-4-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazole-1-carboxylate is sourced from PubChem (CID 58290189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).