2-amino-N'-[[1-[(2S,4S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-N-[3-(2-methoxyethoxy)propyl]butanediamide

C37H49N5O14 — CID 89225828

About 2-amino-N'-[[1-[(2S,4S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-N-[3-(2-methoxyethoxy)propyl]butanediamide

2-amino-N'-[[1-[(2S,4S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-N-[3-(2-methoxyethoxy)propyl]butanediamide (PubChem CID 89225828) has the molecular formula C37H49N5O14 and a molecular weight of 787.82 g/mol. Its IUPAC name is 2-amino-N'-[[1-[(2S,4S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-N-[3-(2-methoxyethoxy)propyl]butanediamide.

Molecular Properties

• Compound Name: 2-amino-N'-[[1-[(2S,4S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-N-[3-(2-methoxyethoxy)propyl]butanediamide
• PubChem CID: 89225828
• Molecular Formula: C37H49N5O14
• Molecular Weight: 787.82 g/mol
• Exact Mass: 787.33
• IUPAC Name: 2-amino-N'-[[1-[(2S,4S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-N-[3-(2-methoxyethoxy)propyl]butanediamide
• SMILES: COCCOCCCNC(=O)C(N)CC(=O)NN=C(CO)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@H](O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O
• InChI: InChI=1S/C37H49N5O14/c1-17-31(45)20(38)13-26(55-17)56-23-15-37(51,24(16-43)41-42-25(44)12-21(39)36(50)40-8-5-9-54-11-10-52-2)14-19-28(23)35(49)30-29(33(19)47)32(46)18-6-4-7-22(53-3)27(18)34(30)48/h4,6-7,17,20-21,23,26,31,43,45,47,49,51H,5,8-16,38-39H2,1-3H3,(H,40,50)(H,42,44)/t17?,20-,21?,23+,26+,31-,37+/m1/s1
• InChIKey: ZSONPSKMFPEPBD-BYCFWTERSA-N
• XLogP: -1.21
• TPSA: 304.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.82
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N'-[[1-[(2S,4S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-N-[3-(2-methoxyethoxy)propyl]butanediamide?

The IUPAC name of 2-amino-N'-[[1-[(2S,4S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-N-[3-(2-methoxyethoxy)propyl]butanediamide (CID 89225828) is 2-amino-N'-[[1-[(2S,4S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-N-[3-(2-methoxyethoxy)propyl]butanediamide.

What is the SMILES notation for 2-amino-N'-[[1-[(2S,4S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-N-[3-(2-methoxyethoxy)propyl]butanediamide?

The canonical SMILES for 2-amino-N'-[[1-[(2S,4S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-N-[3-(2-methoxyethoxy)propyl]butanediamide is COCCOCCCNC(=O)C(N)CC(=O)NN=C(CO)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@@H](N)[C@H](O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O.

What is the InChIKey of 2-amino-N'-[[1-[(2S,4S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-N-[3-(2-methoxyethoxy)propyl]butanediamide?

The InChIKey is ZSONPSKMFPEPBD-BYCFWTERSA-N. The full InChI is InChI=1S/C37H49N5O14/c1-17-31(45)20(38)13-26(55-17)56-23-15-37(51,24(16-43)41-42-25(44)12-21(39)36(50)40-8-5-9-54-11-10-52-2)14-19-28(23)35(49)30-29(33(19)47)32(46)18-6-4-7-22(53-3)27(18)34(30)48/h4,6-7,17,20-21,23,26,31,43,45,47,49,51H,5,8-16,38-39H2,1-3H3,(H,40,50)(H,42,44)/t17?,20-,21?,23+,26+,31-,37+/m1/s1.

What are the key properties of 2-amino-N'-[[1-[(2S,4S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-N-[3-(2-methoxyethoxy)propyl]butanediamide?

2-amino-N'-[[1-[(2S,4S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-N-[3-(2-methoxyethoxy)propyl]butanediamide has a molecular weight of 787.82 g/mol, XLogP of -1.21, 16 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N'-[[1-[(2S,4S)-4-[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-N-[3-(2-methoxyethoxy)propyl]butanediamide is sourced from PubChem (CID 89225828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).