4-[[3-[[2-[[1-[[1-[[3-hydroxy-2-methyl-6-[[3,5,10,12-tetrahydroxy-3-(2-hydroxyacetyl)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;2-methylpropane

C48H65N5O18 — CID 145485258

About 4-[[3-[[2-[[1-[[1-[[3-hydroxy-2-methyl-6-[[3,5,10,12-tetrahydroxy-3-(2-hydroxyacetyl)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;2-methylpropane

4-[[3-[[2-[[1-[[1-[[3-hydroxy-2-methyl-6-[[3,5,10,12-tetrahydroxy-3-(2-hydroxyacetyl)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;2-methylpropane (PubChem CID 145485258) has the molecular formula C48H65N5O18 and a molecular weight of 1000.06 g/mol. Its IUPAC name is 4-[[3-[[2-[[1-[[1-[[3-hydroxy-2-methyl-6-[[3,5,10,12-tetrahydroxy-3-(2-hydroxyacetyl)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;2-methylpropane.

Molecular Properties

• Compound Name: 4-[[3-[[2-[[1-[[1-[[3-hydroxy-2-methyl-6-[[3,5,10,12-tetrahydroxy-3-(2-hydroxyacetyl)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;2-methylpropane
• PubChem CID: 145485258
• Molecular Formula: C48H65N5O18
• Molecular Weight: 1000.06 g/mol
• Exact Mass: 999.43
• IUPAC Name: 4-[[3-[[2-[[1-[[1-[[3-hydroxy-2-methyl-6-[[3,5,10,12-tetrahydroxy-3-(2-hydroxyacetyl)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;2-methylpropane
• SMILES: CC(C)C.CC(C)CC(NC(=O)C(C)NC(=O)CNC(=O)CCNC(=O)CCC(=O)O)C(=O)NC1CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)OC(C)C1O
• InChI: InChI=1S/C44H55N5O18.C4H10/c1-18(2)12-24(49-42(63)19(3)47-30(55)16-46-29(54)10-11-45-28(53)8-9-31(56)57)43(64)48-23-13-32(66-20(4)37(23)58)67-26-15-44(65,27(52)17-50)14-22-34(26)41(62)36-35(39(22)60)38(59)21-6-5-7-25(51)33(21)40(36)61;1-4(2)3/h5-7,18-20,23-24,26,32,37,50-51,58,60,62,65H,8-17H2,1-4H3,(H,45,53)(H,46,54)(H,47,55)(H,48,64)(H,49,63)(H,56,57);4H,1-3H3
• InChIKey: YKHMWMJGCFLICR-UHFFFAOYSA-N
• XLogP: 0.04
• TPSA: 373.85 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.06
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

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 4-[[3-[[2-[[1-[[1-[[3-hydroxy-2-methyl-6-[[3,5,10,12-tetrahydroxy-3-(2-hydroxyacetyl)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;2-methylpropane?

The IUPAC name of 4-[[3-[[2-[[1-[[1-[[3-hydroxy-2-methyl-6-[[3,5,10,12-tetrahydroxy-3-(2-hydroxyacetyl)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;2-methylpropane (CID 145485258) is 4-[[3-[[2-[[1-[[1-[[3-hydroxy-2-methyl-6-[[3,5,10,12-tetrahydroxy-3-(2-hydroxyacetyl)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;2-methylpropane.

What is the SMILES notation for 4-[[3-[[2-[[1-[[1-[[3-hydroxy-2-methyl-6-[[3,5,10,12-tetrahydroxy-3-(2-hydroxyacetyl)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;2-methylpropane?

The canonical SMILES for 4-[[3-[[2-[[1-[[1-[[3-hydroxy-2-methyl-6-[[3,5,10,12-tetrahydroxy-3-(2-hydroxyacetyl)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;2-methylpropane is CC(C)C.CC(C)CC(NC(=O)C(C)NC(=O)CNC(=O)CCNC(=O)CCC(=O)O)C(=O)NC1CC(OC2CC(O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(O)cccc2C4=O)OC(C)C1O.

What is the InChIKey of 4-[[3-[[2-[[1-[[1-[[3-hydroxy-2-methyl-6-[[3,5,10,12-tetrahydroxy-3-(2-hydroxyacetyl)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;2-methylpropane?

The InChIKey is YKHMWMJGCFLICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N5O18.C4H10/c1-18(2)12-24(49-42(63)19(3)47-30(55)16-46-29(54)10-11-45-28(53)8-9-31(56)57)43(64)48-23-13-32(66-20(4)37(23)58)67-26-15-44(65,27(52)17-50)14-22-34(26)41(62)36-35(39(22)60)38(59)21-6-5-7-25(51)33(21)40(36)61;1-4(2)3/h5-7,18-20,23-24,26,32,37,50-51,58,60,62,65H,8-17H2,1-4H3,(H,45,53)(H,46,54)(H,47,55)(H,48,64)(H,49,63)(H,56,57);4H,1-3H3.

What are the key properties of 4-[[3-[[2-[[1-[[1-[[3-hydroxy-2-methyl-6-[[3,5,10,12-tetrahydroxy-3-(2-hydroxyacetyl)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;2-methylpropane?

4-[[3-[[2-[[1-[[1-[[3-hydroxy-2-methyl-6-[[3,5,10,12-tetrahydroxy-3-(2-hydroxyacetyl)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;2-methylpropane has a molecular weight of 1000.06 g/mol, XLogP of 0.04, 19 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[2-[[1-[[1-[[3-hydroxy-2-methyl-6-[[3,5,10,12-tetrahydroxy-3-(2-hydroxyacetyl)-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]-4-oxobutanoic acid;2-methylpropane is sourced from PubChem (CID 145485258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).