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

C28H35FN4O8 — CID 90826585

IUPAC(4S,4aS,5aR,6R,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC[C@H]1c2c(F)cc(NC(=O)CNC(C)(C)C)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]21
InChIInChI=1S/C28H35FN4O8/c1-10-11-7-12-20(33(5)6)23(37)19(26(30)40)25(39)28(12,41)24(38)17(11)22(36)18-16(10)13(29)8-14(21(18)35)32-15(34)9-31-27(2,3)4/h8,10-12,17,19-20,31,35,41H,7,9H2,1-6H3,(H2,30,40)(H,32,34)/t10-,11-,12+,17?,19?,20+,28+/m1/s1
InChIKeyXKMJMCVGPAWPPZ-YVSXXQOCSA-N
MW574.61 g/mol
LogP-0.11
Rot. Bonds5

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

(4S,4aS,5aR,6R,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90826585) has the molecular formula C28H35FN4O8 and a molecular weight of 574.61 g/mol. Its IUPAC name is (4S,4aS,5aR,6R,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,6R,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90826585
Molecular FormulaC28H35FN4O8
Molecular Weight574.61 g/mol
Exact Mass574.24
IUPAC Name(4S,4aS,5aR,6R,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC[C@H]1c2c(F)cc(NC(=O)CNC(C)(C)C)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]21
InChIInChI=1S/C28H35FN4O8/c1-10-11-7-12-20(33(5)6)23(37)19(26(30)40)25(39)28(12,41)24(38)17(11)22(36)18-16(10)13(29)8-14(21(18)35)32-15(34)9-31-27(2,3)4/h8,10-12,17,19-20,31,35,41H,7,9H2,1-6H3,(H2,30,40)(H,32,34)/t10-,11-,12+,17?,19?,20+,28+/m1/s1
InChIKeyXKMJMCVGPAWPPZ-YVSXXQOCSA-N
XLogP-0.11
TPSA196.20 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.61
LogP ≤ 5-0.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,6R,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,6R,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90826585) is (4S,4aS,5aR,6R,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,6R,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,6R,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C[C@H]1c2c(F)cc(NC(=O)CNC(C)(C)C)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]21.
What is the InChIKey of (4S,4aS,5aR,6R,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is XKMJMCVGPAWPPZ-YVSXXQOCSA-N. The full InChI is InChI=1S/C28H35FN4O8/c1-10-11-7-12-20(33(5)6)23(37)19(26(30)40)25(39)28(12,41)24(38)17(11)22(36)18-16(10)13(29)8-14(21(18)35)32-15(34)9-31-27(2,3)4/h8,10-12,17,19-20,31,35,41H,7,9H2,1-6H3,(H2,30,40)(H,32,34)/t10-,11-,12+,17?,19?,20+,28+/m1/s1.
What are the key properties of (4S,4aS,5aR,6R,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,6R,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 574.61 g/mol, XLogP of -0.11, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,6R,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90826585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).