[(3S,6R)-6-benzyl-7-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-methyl-4,7-dioxoheptan-3-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(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]carbamate);2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(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]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C172H202N10O59 — CID 159566101

About [(3S,6R)-6-benzyl-7-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-methyl-4,7-dioxoheptan-3-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(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]carbamate);2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(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]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

[(3S,6R)-6-benzyl-7-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-methyl-4,7-dioxoheptan-3-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(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]carbamate);2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(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]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 159566101) has the molecular formula C172H202N10O59 and a molecular weight of 3353.52 g/mol. Its IUPAC name is [(3S,6R)-6-benzyl-7-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-methyl-4,7-dioxoheptan-3-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(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]carbamate);2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(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]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

• Compound Name: [(3S,6R)-6-benzyl-7-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-methyl-4,7-dioxoheptan-3-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(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]carbamate);2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(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]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
• PubChem CID: 159566101
• Molecular Formula: C172H202N10O59
• Molecular Weight: 3353.52 g/mol
• Exact Mass: 3351.31
• IUPAC Name: [(3S,6R)-6-benzyl-7-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-methyl-4,7-dioxoheptan-3-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(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]carbamate);2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(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]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
• SMILES: CC(C)(C)C(=O)OCOC(=O)CCCCCN1C(=O)C=CC1=O.CC(C)[C@H](NC(=O)OCOC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](Cc1ccccc1)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.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)OCOC(=O)CCCCCN2C(=O)C=CC2=O)[C@H](O)[C@H](C)O1.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)OCc2ccc(NC(C)(C)C)cc2)[C@H](O)[C@H](C)O1.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)OCc2ccc(NC(C)(C)C)cc2)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C39H49N3O10.C39H42N2O17.2C39H44N2O13.C16H23NO6/c1-26(2)35(41-38(49)52-25-51-34(46)14-10-7-11-21-42-32(44)19-20-33(42)45)31(43)23-29(22-27-12-8-6-9-13-27)36(47)40-30-17-15-28(16-18-30)24-50-37(48)39(3,4)5;1-18-33(47)21(40-38(52)56-17-55-27(46)9-4-3-5-12-41-25(44)10-11-26(41)45)13-28(57-18)58-23-15-39(53,24(43)16-42)14-20-30(23)37(51)32-31(35(20)49)34(48)19-7-6-8-22(54-2)29(19)36(32)50;2*1-18-32(44)23(40-37(49)52-17-19-9-11-20(12-10-19)41-38(2,3)4)13-27(53-18)54-25-15-39(50,26(43)16-42)14-22-29(25)36(48)31-30(34(22)46)33(45)21-7-6-8-24(51-5)28(21)35(31)47;1-16(2,3)15(21)23-11-22-14(20)7-5-4-6-10-17-12(18)8-9-13(17)19/h6,8-9,12-13,15-20,26,29,35H,7,10-11,14,21-25H2,1-5H3,(H,40,47)(H,41,49);6-8,10-11,18,21,23,28,33,42,47,49,51,53H,3-5,9,12-17H2,1-2H3,(H,40,52);2*6-12,18,23,25,27,32,41-42,44,46,48,50H,13-17H2,1-5H3,(H,40,49);8-9H,4-7,10-11H2,1-3H3/t29-,35+;18-,21-,23-,28-,33+,39-;2*18-,23-,25-,27-,32+,39-;/m1000./s1
• InChIKey: MHFGJSOIBBSASF-UQNVWSGUSA-N
• XLogP: 13.94
• TPSA: 1007.34 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 61
• Rotatable Bonds: 59
• Heavy Atoms: 241
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3353.52
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	61

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-benzyl-7-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-methyl-4,7-dioxoheptan-3-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(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]carbamate);2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(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]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?

The IUPAC name of [(3S,6R)-6-benzyl-7-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-methyl-4,7-dioxoheptan-3-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(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]carbamate);2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(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]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 159566101) is [(3S,6R)-6-benzyl-7-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-methyl-4,7-dioxoheptan-3-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(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]carbamate);2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(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]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

What is the SMILES notation for [(3S,6R)-6-benzyl-7-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-methyl-4,7-dioxoheptan-3-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(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]carbamate);2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(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]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?

The canonical SMILES for [(3S,6R)-6-benzyl-7-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-methyl-4,7-dioxoheptan-3-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(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]carbamate);2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(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]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is CC(C)(C)C(=O)OCOC(=O)CCCCCN1C(=O)C=CC1=O.CC(C)[C@H](NC(=O)OCOC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](Cc1ccccc1)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.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)OCOC(=O)CCCCCN2C(=O)C=CC2=O)[C@H](O)[C@H](C)O1.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)OCc2ccc(NC(C)(C)C)cc2)[C@H](O)[C@H](C)O1.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)OCc2ccc(NC(C)(C)C)cc2)[C@H](O)[C@H](C)O1.

What is the InChIKey of [(3S,6R)-6-benzyl-7-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-methyl-4,7-dioxoheptan-3-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(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]carbamate);2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(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]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?

The InChIKey is MHFGJSOIBBSASF-UQNVWSGUSA-N. The full InChI is InChI=1S/C39H49N3O10.C39H42N2O17.2C39H44N2O13.C16H23NO6/c1-26(2)35(41-38(49)52-25-51-34(46)14-10-7-11-21-42-32(44)19-20-33(42)45)31(43)23-29(22-27-12-8-6-9-13-27)36(47)40-30-17-15-28(16-18-30)24-50-37(48)39(3,4)5;1-18-33(47)21(40-38(52)56-17-55-27(46)9-4-3-5-12-41-25(44)10-11-26(41)45)13-28(57-18)58-23-15-39(53,24(43)16-42)14-20-30(23)37(51)32-31(35(20)49)34(48)19-7-6-8-22(54-2)29(19)36(32)50;2*1-18-32(44)23(40-37(49)52-17-19-9-11-20(12-10-19)41-38(2,3)4)13-27(53-18)54-25-15-39(50,26(43)16-42)14-22-29(25)36(48)31-30(34(22)46)33(45)21-7-6-8-24(51-5)28(21)35(31)47;1-16(2,3)15(21)23-11-22-14(20)7-5-4-6-10-17-12(18)8-9-13(17)19/h6,8-9,12-13,15-20,26,29,35H,7,10-11,14,21-25H2,1-5H3,(H,40,47)(H,41,49);6-8,10-11,18,21,23,28,33,42,47,49,51,53H,3-5,9,12-17H2,1-2H3,(H,40,52);2*6-12,18,23,25,27,32,41-42,44,46,48,50H,13-17H2,1-5H3,(H,40,49);8-9H,4-7,10-11H2,1-3H3/t29-,35+;18-,21-,23-,28-,33+,39-;2*18-,23-,25-,27-,32+,39-;/m1000./s1.

What are the key properties of [(3S,6R)-6-benzyl-7-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-methyl-4,7-dioxoheptan-3-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(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]carbamate);2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(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]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?

[(3S,6R)-6-benzyl-7-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-methyl-4,7-dioxoheptan-3-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(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]carbamate);2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(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]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 3353.52 g/mol, XLogP of 13.94, 59 rotatable bonds, 22 hydrogen bond donors, and 61 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R)-6-benzyl-7-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-methyl-4,7-dioxoheptan-3-yl]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;bis([4-(tert-butylamino)phenyl]methyl N-[(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]carbamate);2,2-dimethylpropanoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate;[(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]carbamoyloxymethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 159566101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).