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

C29H36FN5O8 — CID 90963088

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1CCN(CC(=O)Nc2cc(F)c3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)C1
InChIInChI=1S/C29H36FN5O8/c1-33(2)13-5-6-35(10-13)11-18(36)32-17-9-16(30)14-7-12-8-15-22(34(3)4)25(39)21(28(31)42)27(41)29(15,43)26(40)19(12)24(38)20(14)23(17)37/h9,12-13,15,19,21-22,37,43H,5-8,10-11H2,1-4H3,(H2,31,42)(H,32,36)/t12-,13+,15-,19?,21?,22-,29-/m0/s1
InChIKeyUZZYWDDJGTWNNL-JIRSQWJISA-N
MW601.63 g/mol
LogP-1.42
Rot. Bonds6

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

(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90963088) has the molecular formula C29H36FN5O8 and a molecular weight of 601.63 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-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)-4-(dimethylamino)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90963088
Molecular FormulaC29H36FN5O8
Molecular Weight601.63 g/mol
Exact Mass601.25
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1CCN(CC(=O)Nc2cc(F)c3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)C1
InChIInChI=1S/C29H36FN5O8/c1-33(2)13-5-6-35(10-13)11-18(36)32-17-9-16(30)14-7-12-8-15-22(34(3)4)25(39)21(28(31)42)27(41)29(15,43)26(40)19(12)24(38)20(14)23(17)37/h9,12-13,15,19,21-22,37,43H,5-8,10-11H2,1-4H3,(H2,31,42)(H,32,36)/t12-,13+,15-,19?,21?,22-,29-/m0/s1
InChIKeyUZZYWDDJGTWNNL-JIRSQWJISA-N
XLogP-1.42
TPSA190.65 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.63
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

Tp-434
CID 54726192
Tigecycline
CID 54686904
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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
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Dmg-mino
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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)-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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-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)-4-(dimethylamino)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90963088) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-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)-4-(dimethylamino)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-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)-4-(dimethylamino)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1CCN(CC(=O)Nc2cc(F)c3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)C1.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is UZZYWDDJGTWNNL-JIRSQWJISA-N. The full InChI is InChI=1S/C29H36FN5O8/c1-33(2)13-5-6-35(10-13)11-18(36)32-17-9-16(30)14-7-12-8-15-22(34(3)4)25(39)21(28(31)42)27(41)29(15,43)26(40)19(12)24(38)20(14)23(17)37/h9,12-13,15,19,21-22,37,43H,5-8,10-11H2,1-4H3,(H2,31,42)(H,32,36)/t12-,13+,15-,19?,21?,22-,29-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 601.63 g/mol, XLogP of -1.42, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90963088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).