(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(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]amino]-2-oxoethyl]-3-phenylpropanamide

C42H47N5O15 — CID 11803715

About (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(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]amino]-2-oxoethyl]-3-phenylpropanamide

(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(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]amino]-2-oxoethyl]-3-phenylpropanamide (PubChem CID 11803715) has the molecular formula C42H47N5O15 and a molecular weight of 861.86 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(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]amino]-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(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]amino]-2-oxoethyl]-3-phenylpropanamide
• PubChem CID: 11803715
• Molecular Formula: C42H47N5O15
• Molecular Weight: 861.86 g/mol
• Exact Mass: 861.31
• IUPAC Name: (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(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]amino]-2-oxoethyl]-3-phenylpropanamide
• 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)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CN)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C42H47N5O15/c1-19-36(53)23(46-30(52)17-45-41(58)24(11-20-7-4-3-5-8-20)47-29(51)16-44-28(50)15-43)12-31(61-19)62-26-14-42(59,27(49)18-48)13-22-33(26)40(57)35-34(38(22)55)37(54)21-9-6-10-25(60-2)32(21)39(35)56/h3-10,19,23-24,26,31,36,48,53,55,57,59H,11-18,43H2,1-2H3,(H,44,50)(H,45,58)(H,46,52)(H,47,51)/t19-,23-,24-,26-,31-,36+,42-/m0/s1
• InChIKey: LYPAZUBTIRRQNG-HMHKSDPUSA-N
• XLogP: -1.92
• TPSA: 322.47 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.86
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(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]amino]-2-oxoethyl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(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]amino]-2-oxoethyl]-3-phenylpropanamide (CID 11803715) is (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(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]amino]-2-oxoethyl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(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]amino]-2-oxoethyl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(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]amino]-2-oxoethyl]-3-phenylpropanamide 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)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CN)[C@H](O)[C@H](C)O1.

What is the InChIKey of (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(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]amino]-2-oxoethyl]-3-phenylpropanamide?

The InChIKey is LYPAZUBTIRRQNG-HMHKSDPUSA-N. The full InChI is InChI=1S/C42H47N5O15/c1-19-36(53)23(46-30(52)17-45-41(58)24(11-20-7-4-3-5-8-20)47-29(51)16-44-28(50)15-43)12-31(61-19)62-26-14-42(59,27(49)18-48)13-22-33(26)40(57)35-34(38(22)55)37(54)21-9-6-10-25(60-2)32(21)39(35)56/h3-10,19,23-24,26,31,36,48,53,55,57,59H,11-18,43H2,1-2H3,(H,44,50)(H,45,58)(H,46,52)(H,47,51)/t19-,23-,24-,26-,31-,36+,42-/m0/s1.

What are the key properties of (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(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]amino]-2-oxoethyl]-3-phenylpropanamide?

(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(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]amino]-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 861.86 g/mol, XLogP of -1.92, 15 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[(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]amino]-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 11803715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).