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

C27H33FN4O8 — CID 90826354

IUPAC(4S,4aS,5aR,12aS)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCN(CC)CC(=O)Nc1cc(F)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C27H33FN4O8/c1-5-32(6-2)10-16(33)30-15-9-14(28)12-7-11-8-13-20(31(3)4)23(36)19(26(29)39)25(38)27(13,40)24(37)17(11)22(35)18(12)21(15)34/h9,11,13,17,19-20,34,40H,5-8,10H2,1-4H3,(H2,29,39)(H,30,33)/t11-,13-,17?,19?,20-,27-/m0/s1
InChIKeyBMPRKARJCLJXJT-SDHJBBJMSA-N
MW560.58 g/mol
LogP-0.71
Rot. Bonds7

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

(4S,4aS,5aR,12aS)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90826354) has the molecular formula C27H33FN4O8 and a molecular weight of 560.58 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90826354
Molecular FormulaC27H33FN4O8
Molecular Weight560.58 g/mol
Exact Mass560.23
IUPAC Name(4S,4aS,5aR,12aS)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCN(CC)CC(=O)Nc1cc(F)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C27H33FN4O8/c1-5-32(6-2)10-16(33)30-15-9-14(28)12-7-11-8-13-20(31(3)4)23(36)19(26(29)39)25(38)27(13,40)24(37)17(11)22(35)18(12)21(15)34/h9,11,13,17,19-20,34,40H,5-8,10H2,1-4H3,(H2,29,39)(H,30,33)/t11-,13-,17?,19?,20-,27-/m0/s1
InChIKeyBMPRKARJCLJXJT-SDHJBBJMSA-N
XLogP-0.71
TPSA187.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.58
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
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,12aS)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tp-434
CID 54726192
Tigecycline
CID 54686904
Dmg-dmdot
CID 54692950
Tigecycline hydrate
CID 71312020
Eravacycline dihydrochloride
CID 56951485
(4S,4aS,5aS,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 73265192
(2S)-N-((5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl)-1-methylpyrrolidine-2-carboxamide
CID 54726193
(4R,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide;hydrochloride
CID 44246707
Dmg-mino
CID 54704423
Tigecycline, (4R)-
CID 58747637
(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(propylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54681889
(4S,12aR)-9-acetamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691060

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90826354) is (4S,4aS,5aR,12aS)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCN(CC)CC(=O)Nc1cc(F)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.
What is the InChIKey of (4S,4aS,5aR,12aS)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is BMPRKARJCLJXJT-SDHJBBJMSA-N. The full InChI is InChI=1S/C27H33FN4O8/c1-5-32(6-2)10-16(33)30-15-9-14(28)12-7-11-8-13-20(31(3)4)23(36)19(26(29)39)25(38)27(13,40)24(37)17(11)22(35)18(12)21(15)34/h9,11,13,17,19-20,34,40H,5-8,10H2,1-4H3,(H2,29,39)(H,30,33)/t11-,13-,17?,19?,20-,27-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 560.58 g/mol, XLogP of -0.71, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-9-[[2-(diethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90826354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).