(2R)-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]pyrrolidine-2-carboxamide

C26H29FN4O8 — CID 90953557

IUPAC(2R)-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]pyrrolidine-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)[C@H]5CCCN5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C26H29FN4O8/c1-31(2)18-11-7-9-6-10-12(27)8-14(30-25(38)13-4-3-5-29-13)19(32)16(10)20(33)15(9)22(35)26(11,39)23(36)17(21(18)34)24(28)37/h8-9,11,13,15,17-18,29,32,39H,3-7H2,1-2H3,(H2,28,37)(H,30,38)/t9-,11-,13+,15?,17?,18-,26-/m0/s1
InChIKeyRLLSJBJXEIXSSD-OLEICSMNSA-N
MW544.54 g/mol
LogP-1.30
Rot. Bonds4

About (2R)-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]pyrrolidine-2-carboxamide

(2R)-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]pyrrolidine-2-carboxamide (PubChem CID 90953557) has the molecular formula C26H29FN4O8 and a molecular weight of 544.54 g/mol. Its IUPAC name is (2R)-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]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-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]pyrrolidine-2-carboxamide
PubChem CID90953557
Molecular FormulaC26H29FN4O8
Molecular Weight544.54 g/mol
Exact Mass544.20
IUPAC Name(2R)-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]pyrrolidine-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)[C@H]5CCCN5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C26H29FN4O8/c1-31(2)18-11-7-9-6-10-12(27)8-14(30-25(38)13-4-3-5-29-13)19(32)16(10)20(33)15(9)22(35)26(11,39)23(36)17(21(18)34)24(28)37/h8-9,11,13,15,17-18,29,32,39H,3-7H2,1-2H3,(H2,28,37)(H,30,38)/t9-,11-,13+,15?,17?,18-,26-/m0/s1
InChIKeyRLLSJBJXEIXSSD-OLEICSMNSA-N
XLogP-1.30
TPSA196.20 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.54
LogP ≤ 5-1.30
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 (2R)-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]pyrrolidine-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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54706243
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-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]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-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]pyrrolidine-2-carboxamide (CID 90953557) is (2R)-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]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-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]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-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]pyrrolidine-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)[C@H]5CCCN5)cc(F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (2R)-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]pyrrolidine-2-carboxamide?
The InChIKey is RLLSJBJXEIXSSD-OLEICSMNSA-N. The full InChI is InChI=1S/C26H29FN4O8/c1-31(2)18-11-7-9-6-10-12(27)8-14(30-25(38)13-4-3-5-29-13)19(32)16(10)20(33)15(9)22(35)26(11,39)23(36)17(21(18)34)24(28)37/h8-9,11,13,15,17-18,29,32,39H,3-7H2,1-2H3,(H2,28,37)(H,30,38)/t9-,11-,13+,15?,17?,18-,26-/m0/s1.
What are the key properties of (2R)-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]pyrrolidine-2-carboxamide?
(2R)-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]pyrrolidine-2-carboxamide has a molecular weight of 544.54 g/mol, XLogP of -1.30, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-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]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90953557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).