[2-[[1-[[1-[[1-[[1-[[6-[[3,5-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phosphonic acid

C50H62N5O18P — CID 154979652

About [2-[[1-[[1-[[1-[[1-[[6-[[3,5-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phosphonic acid

[2-[[1-[[1-[[1-[[1-[[6-[[3,5-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phosphonic acid (PubChem CID 154979652) has the molecular formula C50H62N5O18P and a molecular weight of 1052.04 g/mol. Its IUPAC name is [2-[[1-[[1-[[1-[[1-[[6-[[3,5-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[1-[[1-[[1-[[1-[[6-[[3,5-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phosphonic acid
• PubChem CID: 154979652
• Molecular Formula: C50H62N5O18P
• Molecular Weight: 1052.04 g/mol
• Exact Mass: 1051.38
• IUPAC Name: [2-[[1-[[1-[[1-[[1-[[6-[[3,5-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phosphonic acid
• SMILES: COc1cccc2c1C(=O)c1cc3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C(Cc2ccccc2)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CP(=O)(O)O)C(O)C(C)O1
• InChI: InChI=1S/C50H62N5O18P/c1-23(2)15-33(54-46(63)24(3)51-38(58)22-74(68,69)70)48(65)52-25(4)47(64)55-34(16-27-11-8-7-9-12-27)49(66)53-32-18-39(72-26(5)42(32)59)73-36-20-50(67,37(57)21-56)19-31-29(36)17-30-41(45(31)62)43(60)28-13-10-14-35(71-6)40(28)44(30)61/h7-14,17,23-26,32-34,36,39,42,56,59,62,67H,15-16,18-22H2,1-6H3,(H,51,58)(H,52,65)(H,53,66)(H,54,63)(H,55,64)(H2,68,69,70)
• InChIKey: QIJHNUDTGIYKEC-UHFFFAOYSA-N
• XLogP: -0.10
• TPSA: 362.85 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.04
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[[1-[[1-[[1-[[6-[[3,5-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phosphonic acid?

The IUPAC name of [2-[[1-[[1-[[1-[[1-[[6-[[3,5-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phosphonic acid (CID 154979652) is [2-[[1-[[1-[[1-[[1-[[6-[[3,5-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phosphonic acid.

What is the SMILES notation for [2-[[1-[[1-[[1-[[1-[[6-[[3,5-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phosphonic acid?

The canonical SMILES for [2-[[1-[[1-[[1-[[1-[[6-[[3,5-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phosphonic acid is COc1cccc2c1C(=O)c1cc3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)C(Cc2ccccc2)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CP(=O)(O)O)C(O)C(C)O1.

What is the InChIKey of [2-[[1-[[1-[[1-[[1-[[6-[[3,5-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phosphonic acid?

The InChIKey is QIJHNUDTGIYKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62N5O18P/c1-23(2)15-33(54-46(63)24(3)51-38(58)22-74(68,69)70)48(65)52-25(4)47(64)55-34(16-27-11-8-7-9-12-27)49(66)53-32-18-39(72-26(5)42(32)59)73-36-20-50(67,37(57)21-56)19-31-29(36)17-30-41(45(31)62)43(60)28-13-10-14-35(71-6)40(28)44(30)61/h7-14,17,23-26,32-34,36,39,42,56,59,62,67H,15-16,18-22H2,1-6H3,(H,51,58)(H,52,65)(H,53,66)(H,54,63)(H,55,64)(H2,68,69,70).

What are the key properties of [2-[[1-[[1-[[1-[[1-[[6-[[3,5-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phosphonic acid?

[2-[[1-[[1-[[1-[[1-[[6-[[3,5-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phosphonic acid has a molecular weight of 1052.04 g/mol, XLogP of -0.10, 20 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-[[1-[[1-[[1-[[6-[[3,5-dihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 154979652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).