[4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-oxo-1-[2-[(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl)amino]ethylamino]propan-2-yl]carbamate;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol

C58H72N8O20 — CID 166149916

About [4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-oxo-1-[2-[(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl)amino]ethylamino]propan-2-yl]carbamate;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol

[4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-oxo-1-[2-[(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl)amino]ethylamino]propan-2-yl]carbamate;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol (PubChem CID 166149916) has the molecular formula C58H72N8O20 and a molecular weight of 1201.25 g/mol. Its IUPAC name is [4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-oxo-1-[2-[(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl)amino]ethylamino]propan-2-yl]carbamate;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol.

Molecular Properties

• Compound Name: [4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-oxo-1-[2-[(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl)amino]ethylamino]propan-2-yl]carbamate;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol
• PubChem CID: 166149916
• Molecular Formula: C58H72N8O20
• Molecular Weight: 1201.25 g/mol
• Exact Mass: 1200.49
• IUPAC Name: [4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-oxo-1-[2-[(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl)amino]ethylamino]propan-2-yl]carbamate;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol
• SMILES: COC1CN(C2CCOC(C)C2O)CCO1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)NCCNC(=O)C(C)NC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CCN2C(=O)C=CC2=O)C(C)C)cc1)CC3O
• InChI: InChI=1S/C47H51N7O16.C11H21NO4/c1-22(2)38(53-30(56)14-17-54-32(58)12-13-33(54)59)44(65)50-20-31(57)52-25-10-8-24(9-11-25)21-70-46(67)51-23(3)43(64)48-15-16-49-45(66)47(68)18-27-34(28(55)19-47)41(62)37-36(40(27)61)39(60)26-6-5-7-29(69-4)35(26)42(37)63;1-8-11(13)9(3-5-15-8)12-4-6-16-10(7-12)14-2/h5-13,22-23,28,38,55,61-62,68H,14-21H2,1-4H3,(H,48,64)(H,49,66)(H,50,65)(H,51,67)(H,52,57)(H,53,56);8-11,13H,3-7H2,1-2H3
• InChIKey: LJGGCMZYVDMSPJ-UHFFFAOYSA-N
• XLogP: -0.52
• TPSA: 396.66 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.25
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-oxo-1-[2-[(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl)amino]ethylamino]propan-2-yl]carbamate;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol?

The IUPAC name of [4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-oxo-1-[2-[(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl)amino]ethylamino]propan-2-yl]carbamate;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol (CID 166149916) is [4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-oxo-1-[2-[(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl)amino]ethylamino]propan-2-yl]carbamate;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol.

What is the SMILES notation for [4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-oxo-1-[2-[(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl)amino]ethylamino]propan-2-yl]carbamate;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol?

The canonical SMILES for [4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-oxo-1-[2-[(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl)amino]ethylamino]propan-2-yl]carbamate;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol is COC1CN(C2CCOC(C)C2O)CCO1.COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)NCCNC(=O)C(C)NC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CCN2C(=O)C=CC2=O)C(C)C)cc1)CC3O.

What is the InChIKey of [4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-oxo-1-[2-[(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl)amino]ethylamino]propan-2-yl]carbamate;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol?

The InChIKey is LJGGCMZYVDMSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51N7O16.C11H21NO4/c1-22(2)38(53-30(56)14-17-54-32(58)12-13-33(54)59)44(65)50-20-31(57)52-25-10-8-24(9-11-25)21-70-46(67)51-23(3)43(64)48-15-16-49-45(66)47(68)18-27-34(28(55)19-47)41(62)37-36(40(27)61)39(60)26-6-5-7-29(69-4)35(26)42(37)63;1-8-11(13)9(3-5-15-8)12-4-6-16-10(7-12)14-2/h5-13,22-23,28,38,55,61-62,68H,14-21H2,1-4H3,(H,48,64)(H,49,66)(H,50,65)(H,51,67)(H,52,57)(H,53,56);8-11,13H,3-7H2,1-2H3.

What are the key properties of [4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-oxo-1-[2-[(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl)amino]ethylamino]propan-2-yl]carbamate;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol?

[4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-oxo-1-[2-[(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl)amino]ethylamino]propan-2-yl]carbamate;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol has a molecular weight of 1201.25 g/mol, XLogP of -0.52, 20 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[1-oxo-1-[2-[(2,4,5,12-tetrahydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carbonyl)amino]ethylamino]propan-2-yl]carbamate;4-(2-methoxymorpholin-4-yl)-2-methyloxan-3-ol is sourced from PubChem (CID 166149916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).