(2S)-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]-4,4-difluoro-1-methylpyrrolidine-2-carboxamide

C27H29F3N4O8 — CID 90707360

IUPAC(2S)-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]-4,4-difluoro-1-methylpyrrolidine-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]5CC(F)(F)CN5C)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C27H29F3N4O8/c1-33(2)18-11-5-9-4-10-12(28)6-13(32-25(41)14-7-26(29,30)8-34(14)3)19(35)16(10)20(36)15(9)22(38)27(11,42)23(39)17(21(18)37)24(31)40/h6,9,11,14-15,17-18,35,42H,4-5,7-8H2,1-3H3,(H2,31,40)(H,32,41)/t9-,11-,14-,15?,17?,18-,27-/m0/s1
InChIKeyHJLUNDUMOLYARG-CYBUIPGJSA-N
MW594.54 g/mol
LogP-0.72
Rot. Bonds4

About (2S)-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]-4,4-difluoro-1-methylpyrrolidine-2-carboxamide

(2S)-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]-4,4-difluoro-1-methylpyrrolidine-2-carboxamide (PubChem CID 90707360) has the molecular formula C27H29F3N4O8 and a molecular weight of 594.54 g/mol. Its IUPAC name is (2S)-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]-4,4-difluoro-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-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]-4,4-difluoro-1-methylpyrrolidine-2-carboxamide
PubChem CID90707360
Molecular FormulaC27H29F3N4O8
Molecular Weight594.54 g/mol
Exact Mass594.19
IUPAC Name(2S)-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]-4,4-difluoro-1-methylpyrrolidine-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]5CC(F)(F)CN5C)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C27H29F3N4O8/c1-33(2)18-11-5-9-4-10-12(28)6-13(32-25(41)14-7-26(29,30)8-34(14)3)19(35)16(10)20(36)15(9)22(38)27(11,42)23(39)17(21(18)37)24(31)40/h6,9,11,14-15,17-18,35,42H,4-5,7-8H2,1-3H3,(H2,31,40)(H,32,41)/t9-,11-,14-,15?,17?,18-,27-/m0/s1
InChIKeyHJLUNDUMOLYARG-CYBUIPGJSA-N
XLogP-0.72
TPSA187.41 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.54
LogP ≤ 5-0.72
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 (2S)-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]-4,4-difluoro-1-methylpyrrolidine-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-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54706243
(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)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[3-(trifluoromethyl)benzoyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54728610
(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
(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[4-(dimethylamino)benzoyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54741256
(2R)-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 54741258

Frequently Asked Questions

What is the IUPAC name of (2S)-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]-4,4-difluoro-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-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]-4,4-difluoro-1-methylpyrrolidine-2-carboxamide (CID 90707360) is (2S)-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]-4,4-difluoro-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-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]-4,4-difluoro-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-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]-4,4-difluoro-1-methylpyrrolidine-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]5CC(F)(F)CN5C)cc(F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (2S)-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]-4,4-difluoro-1-methylpyrrolidine-2-carboxamide?
The InChIKey is HJLUNDUMOLYARG-CYBUIPGJSA-N. The full InChI is InChI=1S/C27H29F3N4O8/c1-33(2)18-11-5-9-4-10-12(28)6-13(32-25(41)14-7-26(29,30)8-34(14)3)19(35)16(10)20(36)15(9)22(38)27(11,42)23(39)17(21(18)37)24(31)40/h6,9,11,14-15,17-18,35,42H,4-5,7-8H2,1-3H3,(H2,31,40)(H,32,41)/t9-,11-,14-,15?,17?,18-,27-/m0/s1.
What are the key properties of (2S)-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]-4,4-difluoro-1-methylpyrrolidine-2-carboxamide?
(2S)-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]-4,4-difluoro-1-methylpyrrolidine-2-carboxamide has a molecular weight of 594.54 g/mol, XLogP of -0.72, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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]-4,4-difluoro-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 90707360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).