(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C26H26FN5O8 — CID 91077718

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(NC(=O)Cn5ccnc5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C26H26FN5O8/c1-31(2)19-12-6-10-5-11-13(27)7-14(30-15(33)8-32-4-3-29-9-32)20(34)17(11)21(35)16(10)23(37)26(12,40)24(38)18(22(19)36)25(28)39/h3-4,7,9-10,12,16,18-19,34,40H,5-6,8H2,1-2H3,(H2,28,39)(H,30,33)/t10-,12-,16?,18?,19-,26-/m0/s1
InChIKeyVPARNIUSXADVDY-URPSJMPESA-N
MW555.52 g/mol
LogP-1.16
Rot. Bonds5

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91077718) has the molecular formula C26H26FN5O8 and a molecular weight of 555.52 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91077718
Molecular FormulaC26H26FN5O8
Molecular Weight555.52 g/mol
Exact Mass555.18
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(NC(=O)Cn5ccnc5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C26H26FN5O8/c1-31(2)19-12-6-10-5-11-13(27)7-14(30-15(33)8-32-4-3-29-9-32)20(34)17(11)21(35)16(10)23(37)26(12,40)24(38)18(22(19)36)25(28)39/h3-4,7,9-10,12,16,18-19,34,40H,5-6,8H2,1-2H3,(H2,28,39)(H,30,33)/t10-,12-,16?,18?,19-,26-/m0/s1
InChIKeyVPARNIUSXADVDY-URPSJMPESA-N
XLogP-1.16
TPSA201.99 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.52
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54726356
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59292989
(4aS,5aR,12aS)-9-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90759522
N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]pyridine-3-carboxamide
CID 91080764
N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1-methylpyrrole-2-carboxamide
CID 91171896
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(triazol-1-yl)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91206960
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrimidin-4-ylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91207478
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91420871
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91537153
N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]pyridine-2-carboxamide
CID 91599205
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123145864
4-(Dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[1-(2-methylpropyl)imidazol-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123244995

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91077718) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(NC(=O)Cn5ccnc5)cc(F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is VPARNIUSXADVDY-URPSJMPESA-N. The full InChI is InChI=1S/C26H26FN5O8/c1-31(2)19-12-6-10-5-11-13(27)7-14(30-15(33)8-32-4-3-29-9-32)20(34)17(11)21(35)16(10)23(37)26(12,40)24(38)18(22(19)36)25(28)39/h3-4,7,9-10,12,16,18-19,34,40H,5-6,8H2,1-2H3,(H2,28,39)(H,30,33)/t10-,12-,16?,18?,19-,26-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 555.52 g/mol, XLogP of -1.16, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91077718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).