(4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

C31H29FN4O7S — CID 54712332

IUPAC(4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESC[C@H]1c2ccc(Nc3nc(-c4ccc(F)cc4)cs3)c(O)c2C(O)=C2C(=O)C3C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)C3C(O)C21
InChIInChI=1S/C31H29FN4O7S/c1-11-14-8-9-15(34-31-35-16(10-44-31)12-4-6-13(32)7-5-12)24(37)18(14)26(39)20-17(11)25(38)19-21(27(20)40)28(41)22(30(33)43)29(42)23(19)36(2)3/h4-11,17,19,21,23,25,37-39,42H,1-3H3,(H2,33,43)(H,34,35)/t11-,17?,19?,21?,23-,25?/m0/s1
InChIKeyGEBSUZNNXGMDGX-LKHLPOPZSA-N
MW620.66 g/mol
LogP3.39
Rot. Bonds5

About (4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide

(4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (PubChem CID 54712332) has the molecular formula C31H29FN4O7S and a molecular weight of 620.66 g/mol. Its IUPAC name is (4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
PubChem CID54712332
Molecular FormulaC31H29FN4O7S
Molecular Weight620.66 g/mol
Exact Mass620.17
IUPAC Name(4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
SMILESC[C@H]1c2ccc(Nc3nc(-c4ccc(F)cc4)cs3)c(O)c2C(O)=C2C(=O)C3C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)C3C(O)C21
InChIInChI=1S/C31H29FN4O7S/c1-11-14-8-9-15(34-31-35-16(10-44-31)12-4-6-13(32)7-5-12)24(37)18(14)26(39)20-17(11)25(38)19-21(27(20)40)28(41)22(30(33)43)29(42)23(19)36(2)3/h4-11,17,19,21,23,25,37-39,42H,1-3H3,(H2,33,43)(H,34,35)/t11-,17?,19?,21?,23-,25?/m0/s1
InChIKeyGEBSUZNNXGMDGX-LKHLPOPZSA-N
XLogP3.39
TPSA186.31 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.66
LogP ≤ 53.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide (CID 54712332) is (4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is C[C@H]1c2ccc(Nc3nc(-c4ccc(F)cc4)cs3)c(O)c2C(O)=C2C(=O)C3C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)C3C(O)C21.
What is the InChIKey of (4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
The InChIKey is GEBSUZNNXGMDGX-LKHLPOPZSA-N. The full InChI is InChI=1S/C31H29FN4O7S/c1-11-14-8-9-15(34-31-35-16(10-44-31)12-4-6-13(32)7-5-12)24(37)18(14)26(39)20-17(11)25(38)19-21(27(20)40)28(41)22(30(33)43)29(42)23(19)36(2)3/h4-11,17,19,21,23,25,37-39,42H,1-3H3,(H2,33,43)(H,34,35)/t11-,17?,19?,21?,23-,25?/m0/s1.
What are the key properties of (4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide?
(4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide has a molecular weight of 620.66 g/mol, XLogP of 3.39, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-4-(dimethylamino)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 54712332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).