(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-methylpiperidine-2-carboxamide

C28H33FN4O8 — CID 54741259

IUPAC(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-methylpiperidine-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)[C@@H]5CCCCN5C)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C28H33FN4O8/c1-32(2)20-13-9-11-8-12-14(29)10-15(31-27(40)16-6-4-5-7-33(16)3)21(34)18(12)22(35)17(11)24(37)28(13,41)25(38)19(23(20)36)26(30)39/h10-11,13,16,20,34-35,38,41H,4-9H2,1-3H3,(H2,30,39)(H,31,40)/t11-,13-,16-,20-,28-/m0/s1
InChIKeyWWVYZSSUYDYGBJ-CQBHUNIESA-N
MW572.59 g/mol
LogP0.53
Rot. Bonds4

About (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-methylpiperidine-2-carboxamide

(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-methylpiperidine-2-carboxamide (PubChem CID 54741259) has the molecular formula C28H33FN4O8 and a molecular weight of 572.59 g/mol. Its IUPAC name is (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-methylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(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-methylpiperidine-2-carboxamide
PubChem CID54741259
Molecular FormulaC28H33FN4O8
Molecular Weight572.59 g/mol
Exact Mass572.23
IUPAC Name(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-methylpiperidine-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)[C@@H]5CCCCN5C)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C28H33FN4O8/c1-32(2)20-13-9-11-8-12-14(29)10-15(31-27(40)16-6-4-5-7-33(16)3)21(34)18(12)22(35)17(11)24(37)28(13,41)25(38)19(23(20)36)26(30)39/h10-11,13,16,20,34-35,38,41H,4-9H2,1-3H3,(H2,30,39)(H,31,40)/t11-,13-,16-,20-,28-/m0/s1
InChIKeyWWVYZSSUYDYGBJ-CQBHUNIESA-N
XLogP0.53
TPSA193.73 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.59
LogP ≤ 50.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (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-methylpiperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-methylpiperidine-2-carboxamide?
The IUPAC name of (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-methylpiperidine-2-carboxamide (CID 54741259) is (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-methylpiperidine-2-carboxamide.
What is the SMILES notation for (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-methylpiperidine-2-carboxamide?
The canonical SMILES for (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-methylpiperidine-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)[C@@H]5CCCCN5C)cc(F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (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-methylpiperidine-2-carboxamide?
The InChIKey is WWVYZSSUYDYGBJ-CQBHUNIESA-N. The full InChI is InChI=1S/C28H33FN4O8/c1-32(2)20-13-9-11-8-12-14(29)10-15(31-27(40)16-6-4-5-7-33(16)3)21(34)18(12)22(35)17(11)24(37)28(13,41)25(38)19(23(20)36)26(30)39/h10-11,13,16,20,34-35,38,41H,4-9H2,1-3H3,(H2,30,39)(H,31,40)/t11-,13-,16-,20-,28-/m0/s1.
What are the key properties of (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-methylpiperidine-2-carboxamide?
(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-methylpiperidine-2-carboxamide has a molecular weight of 572.59 g/mol, XLogP of 0.53, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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-methylpiperidine-2-carboxamide is sourced from PubChem (CID 54741259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).