(4S,12aS)-4-(dimethylamino)-8-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C26H31FN4O8 — CID 57144444

IUPAC(4S,12aS)-4-(dimethylamino)-8-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCCNCC(=O)Nc1c(F)cc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2
InChIInChI=1S/C26H31FN4O8/c1-4-5-29-9-14(32)30-18-13(27)8-11-6-10-7-12-19(31(2)3)22(35)17(25(28)38)24(37)26(12,39)23(36)16(10)20(33)15(11)21(18)34/h8,10,12,16-17,19,29,34,39H,4-7,9H2,1-3H3,(H2,28,38)(H,30,32)/t10?,12?,16?,17?,19-,26-/m0/s1
InChIKeyQZLTXEDOQASODO-JEKKEYPCSA-N
MW546.55 g/mol
LogP-1.06
Rot. Bonds7

About (4S,12aS)-4-(dimethylamino)-8-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-4-(dimethylamino)-8-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 57144444) has the molecular formula C26H31FN4O8 and a molecular weight of 546.55 g/mol. Its IUPAC name is (4S,12aS)-4-(dimethylamino)-8-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aS)-4-(dimethylamino)-8-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID57144444
Molecular FormulaC26H31FN4O8
Molecular Weight546.55 g/mol
Exact Mass546.21
IUPAC Name(4S,12aS)-4-(dimethylamino)-8-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCCCNCC(=O)Nc1c(F)cc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2
InChIInChI=1S/C26H31FN4O8/c1-4-5-29-9-14(32)30-18-13(27)8-11-6-10-7-12-19(31(2)3)22(35)17(25(28)38)24(37)26(12,39)23(36)16(10)20(33)15(11)21(18)34/h8,10,12,16-17,19,29,34,39H,4-7,9H2,1-3H3,(H2,28,38)(H,30,32)/t10?,12?,16?,17?,19-,26-/m0/s1
InChIKeyQZLTXEDOQASODO-JEKKEYPCSA-N
XLogP-1.06
TPSA196.20 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 5-1.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,12aS)-4-(dimethylamino)-8-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

Tp-434
CID 54726192
Dmg-dmdot
CID 54692950
Eravacycline dihydrochloride
CID 56951485
(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
(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-[[2-(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 54713424
(4S,12aR)-4,7-bis(dimethylamino)-9-[[2-(hexylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54726358
(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[2-(methylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54726362
(4S,12aR)-4,7-bis(dimethylamino)-9-[(2-fluorobenzoyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54728602
(4S,12aR)-4-(dimethylamino)-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 54738126
(4S,4aS,5aR,12aS)-9-[[2-(azetidin-1-yl)acetyl]amino]-4-(dimethylamino)-7-fluoro-3,10,12,12a-tetrahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54740221

Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-4-(dimethylamino)-8-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,12aS)-4-(dimethylamino)-8-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 57144444) is (4S,12aS)-4-(dimethylamino)-8-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,12aS)-4-(dimethylamino)-8-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,12aS)-4-(dimethylamino)-8-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCCNCC(=O)Nc1c(F)cc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.
What is the InChIKey of (4S,12aS)-4-(dimethylamino)-8-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is QZLTXEDOQASODO-JEKKEYPCSA-N. The full InChI is InChI=1S/C26H31FN4O8/c1-4-5-29-9-14(32)30-18-13(27)8-11-6-10-7-12-19(31(2)3)22(35)17(25(28)38)24(37)26(12,39)23(36)16(10)20(33)15(11)21(18)34/h8,10,12,16-17,19,29,34,39H,4-7,9H2,1-3H3,(H2,28,38)(H,30,32)/t10?,12?,16?,17?,19-,26-/m0/s1.
What are the key properties of (4S,12aS)-4-(dimethylamino)-8-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,12aS)-4-(dimethylamino)-8-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 546.55 g/mol, XLogP of -1.06, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aS)-4-(dimethylamino)-8-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 57144444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).