[4-[[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl (3aR,4S,6R,7aS)-4-methyl-6-[[(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

C62H69N7O18 — CID 24771912

About [4-[[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl (3aR,4S,6R,7aS)-4-methyl-6-[[(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-[[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl (3aR,4S,6R,7aS)-4-methyl-6-[[(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 24771912) has the molecular formula C62H69N7O18 and a molecular weight of 1200.26 g/mol. Its IUPAC name is [4-[[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl (3aR,4S,6R,7aS)-4-methyl-6-[[(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-[[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl (3aR,4S,6R,7aS)-4-methyl-6-[[(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: 24771912
• Molecular Formula: C62H69N7O18
• Molecular Weight: 1200.26 g/mol
• Exact Mass: 1199.47
• IUPAC Name: [4-[[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl (3aR,4S,6R,7aS)-4-methyl-6-[[(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)CC3O[C@H]1C[C@H]2[C@@H](OCN2C(=O)OCc2ccc(NC(=O)OCc3ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](C)N)cc3)cc2)[C@H](C)O1
• InChI: InChI=1S/C62H69N7O18/c1-32(64)57(76)68-42(24-34-10-5-4-6-11-34)59(78)67-41(13-7-8-23-63)58(77)65-37-19-15-35(16-20-37)29-83-60(79)66-38-21-17-36(18-22-38)30-84-61(80)69-31-85-56-33(2)86-47(25-43(56)69)87-45-27-62(81,46(71)28-70)26-40-49(45)55(75)51-50(53(40)73)52(72)39-12-9-14-44(82-3)48(39)54(51)74/h4-6,9-12,14-22,32-33,41-43,45,47,56,70,73,75,81H,7-8,13,23-31,63-64H2,1-3H3,(H,65,77)(H,66,79)(H,67,78)(H,68,76)/t32-,33+,41+,42+,43+,45?,47+,56+,62+/m1/s1
• InChIKey: DBRCDSXHWHRUQZ-KHAUOLBYSA-N
• XLogP: 4.05
• TPSA: 376.26 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1200.26
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	10
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-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl (3aR,4S,6R,7aS)-4-methyl-6-[[(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-[[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl (3aR,4S,6R,7aS)-4-methyl-6-[[(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 24771912) is [4-[[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl (3aR,4S,6R,7aS)-4-methyl-6-[[(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-[[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl (3aR,4S,6R,7aS)-4-methyl-6-[[(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-[[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl (3aR,4S,6R,7aS)-4-methyl-6-[[(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)CC3O[C@H]1C[C@H]2[C@@H](OCN2C(=O)OCc2ccc(NC(=O)OCc3ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](C)N)cc3)cc2)[C@H](C)O1.

What is the InChIKey of [4-[[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl (3aR,4S,6R,7aS)-4-methyl-6-[[(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 DBRCDSXHWHRUQZ-KHAUOLBYSA-N. The full InChI is InChI=1S/C62H69N7O18/c1-32(64)57(76)68-42(24-34-10-5-4-6-11-34)59(78)67-41(13-7-8-23-63)58(77)65-37-19-15-35(16-20-37)29-83-60(79)66-38-21-17-36(18-22-38)30-84-61(80)69-31-85-56-33(2)86-47(25-43(56)69)87-45-27-62(81,46(71)28-70)26-40-49(45)55(75)51-50(53(40)73)52(72)39-12-9-14-44(82-3)48(39)54(51)74/h4-6,9-12,14-22,32-33,41-43,45,47,56,70,73,75,81H,7-8,13,23-31,63-64H2,1-3H3,(H,65,77)(H,66,79)(H,67,78)(H,68,76)/t32-,33+,41+,42+,43+,45?,47+,56+,62+/m1/s1.

What are the key properties of [4-[[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl (3aR,4S,6R,7aS)-4-methyl-6-[[(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-[[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl (3aR,4S,6R,7aS)-4-methyl-6-[[(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 1200.26 g/mol, XLogP of 4.05, 22 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl (3aR,4S,6R,7aS)-4-methyl-6-[[(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 24771912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).