methyl 2-[[3-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate

C32H33N3O11 — CID 58461218

IUPACmethyl 2-[[3-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)c1cccc(-c2ccc(O)c3c2C[C@@H]2C[C@@H]4C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@]4(O)C(=O)C2=C3O)c1
InChIInChI=1S/C32H33N3O11/c1-35(2)24-18-11-15-10-17-16(13-5-4-6-14(9-13)30(43)34-19(12-36)31(44)46-3)7-8-20(37)22(17)25(38)21(15)27(40)32(18,45)28(41)23(26(24)39)29(33)42/h4-9,15,18-19,24,36-38,41,45H,10-12H2,1-3H3,(H2,33,42)(H,34,43)/t15-,18-,19?,24?,32-/m1/s1
InChIKeyLUMKOHMVUDFMNN-APTRVMSGSA-N
MW635.63 g/mol
LogP-0.11
Rot. Bonds7

About methyl 2-[[3-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate

methyl 2-[[3-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate (PubChem CID 58461218) has the molecular formula C32H33N3O11 and a molecular weight of 635.63 g/mol. Its IUPAC name is methyl 2-[[3-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate
PubChem CID58461218
Molecular FormulaC32H33N3O11
Molecular Weight635.63 g/mol
Exact Mass635.21
IUPAC Namemethyl 2-[[3-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)c1cccc(-c2ccc(O)c3c2C[C@@H]2C[C@@H]4C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@]4(O)C(=O)C2=C3O)c1
InChIInChI=1S/C32H33N3O11/c1-35(2)24-18-11-15-10-17-16(13-5-4-6-14(9-13)30(43)34-19(12-36)31(44)46-3)7-8-20(37)22(17)25(38)21(15)27(40)32(18,45)28(41)23(26(24)39)29(33)42/h4-9,15,18-19,24,36-38,41,45H,10-12H2,1-3H3,(H2,33,42)(H,34,43)/t15-,18-,19?,24?,32-/m1/s1
InChIKeyLUMKOHMVUDFMNN-APTRVMSGSA-N
XLogP-0.11
TPSA237.02 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500635.63
LogP ≤ 5-0.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 2-[[3-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(2-methoxyethylcarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54749635
(4S,4aR,5aS,12aR)-4-(dimethylamino)-7-[3-(dimethylcarbamoyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475531
(4S,4aS,5aR,12aR)-7-[3-(butylcarbamoyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54749619
propan-2-yl 3-[(6aR,10R,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate
CID 137476474
(4R,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(methoxymethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476426
(4aS,5aR,12aR)-4-(dimethylamino)-7-[3-[3-(dimethylamino)propylcarbamoyl]phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118580052
(4S,4aS,5aR,12aR)-7-(3-acetamidophenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54749644
(4S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[3-(2-morpholin-4-ylethylcarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59158005
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[3-(dipropylamino)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54713444
2-methoxyethyl N-[4-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate
CID 54691890
methyl 3-amino-5-[8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate
CID 54692101
(4S,4aR,5aR,12aR)-7-(4-acetylphenyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476034

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[[3-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate (CID 58461218) is methyl 2-[[3-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[[3-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[[3-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate is COC(=O)C(CO)NC(=O)c1cccc(-c2ccc(O)c3c2C[C@@H]2C[C@@H]4C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@]4(O)C(=O)C2=C3O)c1.
What is the InChIKey of methyl 2-[[3-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate?
The InChIKey is LUMKOHMVUDFMNN-APTRVMSGSA-N. The full InChI is InChI=1S/C32H33N3O11/c1-35(2)24-18-11-15-10-17-16(13-5-4-6-14(9-13)30(43)34-19(12-36)31(44)46-3)7-8-20(37)22(17)25(38)21(15)27(40)32(18,45)28(41)23(26(24)39)29(33)42/h4-9,15,18-19,24,36-38,41,45H,10-12H2,1-3H3,(H2,33,42)(H,34,43)/t15-,18-,19?,24?,32-/m1/s1.
What are the key properties of methyl 2-[[3-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate?
methyl 2-[[3-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate has a molecular weight of 635.63 g/mol, XLogP of -0.11, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(6aS,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 58461218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).